N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide

C24H30F3N7O4 — CID 25168245

IUPACN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C24H30F3N7O4/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32)
InChIKeyQDQQFVDGGYYBKM-UHFFFAOYSA-N
MW537.54 g/mol
LogP3.69
Rot. Bonds10

About N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide

N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 25168245) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide
PubChem CID25168245
Molecular FormulaC24H30F3N7O4
Molecular Weight537.54 g/mol
Exact Mass537.23
IUPAC NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C24H30F3N7O4/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32)
InChIKeyQDQQFVDGGYYBKM-UHFFFAOYSA-N
XLogP3.69
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide (CID 25168245) is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide is CC(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is QDQQFVDGGYYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c1-15(35)31-18-13-33(14-18)19-8-6-16(7-9-19)10-28-22-20(34(36)37)12-30-23(32-22)29-11-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-14H2,1H3,(H,31,35)(H2,28,29,30,32).
What are the key properties of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide?
N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 537.54 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 25168245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).