N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C27H26F3N3O4 — CID 156753092

IUPACN-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NC(=O)c1cncc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H26F3N3O4/c1-16-9-10-18(25(35)32-22-7-2-3-8-24(22)34)13-23(16)33-26(36)20-11-19(14-31-15-20)17-5-4-6-21(12-17)37-27(28,29)30/h4-6,9-15,22,24,34H,2-3,7-8H2,1H3,(H,32,35)(H,33,36)/t22-,24-/m0/s1
InChIKeySSPGLWVXTCSTGU-UPVQGACJSA-N
MW513.52 g/mol
LogP5.24
Rot. Bonds6

About N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 156753092) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID156753092
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC NameN-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NC(=O)c1cncc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C27H26F3N3O4/c1-16-9-10-18(25(35)32-22-7-2-3-8-24(22)34)13-23(16)33-26(36)20-11-19(14-31-15-20)17-5-4-6-21(12-17)37-27(28,29)30/h4-6,9-15,22,24,34H,2-3,7-8H2,1H3,(H,32,35)(H,33,36)/t22-,24-/m0/s1
InChIKeySSPGLWVXTCSTGU-UPVQGACJSA-N
XLogP5.24
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 156753092) is N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NC(=O)c1cncc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is SSPGLWVXTCSTGU-UPVQGACJSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-9-10-18(25(35)32-22-7-2-3-8-24(22)34)13-23(16)33-26(36)20-11-19(14-31-15-20)17-5-4-6-21(12-17)37-27(28,29)30/h4-6,9-15,22,24,34H,2-3,7-8H2,1H3,(H,32,35)(H,33,36)/t22-,24-/m0/s1.
What are the key properties of N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 156753092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).