2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C31H27ClF3N3O — CID 67183077

IUPAC2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2C2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C31H27ClF3N3O/c32-25-10-8-22(9-11-25)21-6-4-20(5-7-21)19-38-16-13-23(14-17-38)29-26(2-1-3-27(29)31(33,34)35)28-18-24(30(36)39)12-15-37-28/h1-12,15,18,23H,13-14,16-17,19H2,(H2,36,39)
InChIKeyHCOAQCCCRUIAFN-UHFFFAOYSA-N
MW550.02 g/mol
LogP7.57
Rot. Bonds6

About 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide

2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 67183077) has the molecular formula C31H27ClF3N3O and a molecular weight of 550.02 g/mol. Its IUPAC name is 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
PubChem CID67183077
Molecular FormulaC31H27ClF3N3O
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2C2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C31H27ClF3N3O/c32-25-10-8-22(9-11-25)21-6-4-20(5-7-21)19-38-16-13-23(14-17-38)29-26(2-1-3-27(29)31(33,34)35)28-18-24(30(36)39)12-15-37-28/h1-12,15,18,23H,13-14,16-17,19H2,(H2,36,39)
InChIKeyHCOAQCCCRUIAFN-UHFFFAOYSA-N
XLogP7.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.02
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 67183077) is 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is NC(=O)c1ccnc(-c2cccc(C(F)(F)F)c2C2CCN(Cc3ccc(-c4ccc(Cl)cc4)cc3)CC2)c1.
What is the InChIKey of 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The InChIKey is HCOAQCCCRUIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O/c32-25-10-8-22(9-11-25)21-6-4-20(5-7-21)19-38-16-13-23(14-17-38)29-26(2-1-3-27(29)31(33,34)35)28-18-24(30(36)39)12-15-37-28/h1-12,15,18,23H,13-14,16-17,19H2,(H2,36,39).
What are the key properties of 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 550.02 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[4-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 67183077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).