N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide

C26H27F3N6O4 — CID 25167581

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C26H27F3N6O4/c27-26(28,29)39-22-9-5-4-8-19(22)15-31-25-32-16-21(35(37)38)23(34-25)30-14-17-10-12-20(13-11-17)33-24(36)18-6-2-1-3-7-18/h1-9,16-17,20H,10-15H2,(H,33,36)(H2,30,31,32,34)
InChIKeyMWJQYTNFPIRXAV-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.30
Rot. Bonds10

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 25167581) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID25167581
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C26H27F3N6O4/c27-26(28,29)39-22-9-5-4-8-19(22)15-31-25-32-16-21(35(37)38)23(34-25)30-14-17-10-12-20(13-11-17)33-24(36)18-6-2-1-3-7-18/h1-9,16-17,20H,10-15H2,(H,33,36)(H2,30,31,32,34)
InChIKeyMWJQYTNFPIRXAV-UHFFFAOYSA-N
XLogP5.30
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide (CID 25167581) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide is O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is MWJQYTNFPIRXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c27-26(28,29)39-22-9-5-4-8-19(22)15-31-25-32-16-21(35(37)38)23(34-25)30-14-17-10-12-20(13-11-17)33-24(36)18-6-2-1-3-7-18/h1-9,16-17,20H,10-15H2,(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]benzamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 544.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]benzamide is sourced from PubChem (CID 25167581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).