N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide

C103H110F12N28O16 — CID 159183500

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccccn1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1ccncc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1
InChIInChI=1S/3C26H28F3N7O4.C25H26F3N7O4/c27-26(28,29)40-22-7-2-1-5-18(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-8-10-19(11-9-17)34-23(37)13-20-6-3-4-12-30-20;27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18;27-26(28,29)40-22-4-2-1-3-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-18-5-7-20(8-6-18)34-23(37)13-17-9-11-30-12-10-17;26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-7,12,16-17,19H,8-11,13-15H2,(H,34,37)(H2,31,32,33,35);1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,16,18,20H,5-8,13-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34)
InChIKeyKNEUACXTVVCSOJ-UHFFFAOYSA-N
MW2224.17 g/mol
LogP18.55
Rot. Bonds43

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide (PubChem CID 159183500) has the molecular formula C103H110F12N28O16 and a molecular weight of 2224.17 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
PubChem CID159183500
Molecular FormulaC103H110F12N28O16
Molecular Weight2224.17 g/mol
Exact Mass2222.85
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccccn1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1ccncc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1
InChIInChI=1S/3C26H28F3N7O4.C25H26F3N7O4/c27-26(28,29)40-22-7-2-1-5-18(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-8-10-19(11-9-17)34-23(37)13-20-6-3-4-12-30-20;27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18;27-26(28,29)40-22-4-2-1-3-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-18-5-7-20(8-6-18)34-23(37)13-17-9-11-30-12-10-17;26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-7,12,16-17,19H,8-11,13-15H2,(H,34,37)(H2,31,32,33,35);1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,16,18,20H,5-8,13-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34)
InChIKeyKNEUACXTVVCSOJ-UHFFFAOYSA-N
XLogP18.55
TPSA576.80 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.17
LogP ≤ 518.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide with MolForge

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Related Compounds

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 25167581
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-3-carboxamide
CID 25167710
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-phenylacetamide
CID 25167711
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide
CID 25167713
N-(trans-4-{[(5-nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)-2-pyridin-4-ylacetamide
CID 25167714
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
CID 25167847
N-[1-(trans-4-{[(5-nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)azetidin-3-yl]benzamide
CID 25168376
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide
CID 57885708
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanone
CID 59845674
6-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 69058748
6-[[4-(3-aminopropylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propan-1-ol
CID 87678215

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide (CID 159183500) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide is O=C(Cc1ccccn1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(Cc1ccncc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?
The InChIKey is KNEUACXTVVCSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H28F3N7O4.C25H26F3N7O4/c27-26(28,29)40-22-7-2-1-5-18(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-8-10-19(11-9-17)34-23(37)13-20-6-3-4-12-30-20;27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18;27-26(28,29)40-22-4-2-1-3-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-18-5-7-20(8-6-18)34-23(37)13-17-9-11-30-12-10-17;26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-7,12,16-17,19H,8-11,13-15H2,(H,34,37)(H2,31,32,33,35);1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,16,18,20H,5-8,13-15H2,(H,34,37)(H2,31,32,33,35);1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34).
What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide has a molecular weight of 2224.17 g/mol, XLogP of 18.55, 43 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-2-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 159183500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).