6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid

C21H21ClF3N3O3 — CID 67238091

IUPAC6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClF3N3O3/c22-17-7-4-14(21(23,24)25)9-16(17)19(29)28-15-5-1-12(2-6-15)10-26-18-8-3-13(11-27-18)20(30)31/h3-4,7-9,11-12,15H,1-2,5-6,10H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyNVNFYSIRDPSNEG-UHFFFAOYSA-N
MW455.86 g/mol
LogP4.85
Rot. Bonds6

About 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid

6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid (PubChem CID 67238091) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid
PubChem CID67238091
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClF3N3O3/c22-17-7-4-14(21(23,24)25)9-16(17)19(29)28-15-5-1-12(2-6-15)10-26-18-8-3-13(11-27-18)20(30)31/h3-4,7-9,11-12,15H,1-2,5-6,10H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyNVNFYSIRDPSNEG-UHFFFAOYSA-N
XLogP4.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid (CID 67238091) is 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)nc1.
What is the InChIKey of 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid?
The InChIKey is NVNFYSIRDPSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c22-17-7-4-14(21(23,24)25)9-16(17)19(29)28-15-5-1-12(2-6-15)10-26-18-8-3-13(11-27-18)20(30)31/h3-4,7-9,11-12,15H,1-2,5-6,10H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid?
6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid has a molecular weight of 455.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67238091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).