2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide

C27H24Cl2F3N3O — CID 175554919

IUPAC2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C1CCN(/C=C/Cc2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C27H24Cl2F3N3O/c28-22-6-3-18(4-7-22)2-1-13-35-14-10-19(11-15-35)23-17-21(27(30,31)32)5-8-24(23)34-26(36)20-9-12-33-25(29)16-20/h1,3-9,12-13,16-17,19H,2,10-11,14-15H2,(H,34,36)/b13-1+
InChIKeyGJMNEQZVIKEOJO-HSIUAXRUSA-N
MW534.41 g/mol
LogP7.60
Rot. Bonds6

About 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide (PubChem CID 175554919) has the molecular formula C27H24Cl2F3N3O and a molecular weight of 534.41 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
PubChem CID175554919
Molecular FormulaC27H24Cl2F3N3O
Molecular Weight534.41 g/mol
Exact Mass533.12
IUPAC Name2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C1CCN(/C=C/Cc2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C27H24Cl2F3N3O/c28-22-6-3-18(4-7-22)2-1-13-35-14-10-19(11-15-35)23-17-21(27(30,31)32)5-8-24(23)34-26(36)20-9-12-33-25(29)16-20/h1,3-9,12-13,16-17,19H,2,10-11,14-15H2,(H,34,36)/b13-1+
InChIKeyGJMNEQZVIKEOJO-HSIUAXRUSA-N
XLogP7.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[1-[2-[3-(5-chloropyrimidin-2-yl)prop-1-enyl]penta-2,4-dienyl]-1-oxidopiperidin-1-ium-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 123925392
2-chloro-N-[2-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-6-fluoro-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 123229624
N-[6-bromo-2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-5-fluoro-3-pyridinyl]-2-chloropyridine-4-carboxamide
CID 58201596
4-[(2-chloropyridine-4-carbonyl)amino]-3-fluorobenzoic acid
CID 103871818
2-chloro-N-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]phenyl]methyl]pyridine-4-carboxamide
CID 23108518
2-chloro-N-[8-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]quinolin-7-yl]pyridine-4-carboxamide
CID 76593183
2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 87670671
2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 88884842
2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
CID 89131992
2-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 103752711
2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-methylpiperidin-1-ium-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 58201599
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide (CID 175554919) is 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1C1CCN(/C=C/Cc2ccc(Cl)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
The InChIKey is GJMNEQZVIKEOJO-HSIUAXRUSA-N. The full InChI is InChI=1S/C27H24Cl2F3N3O/c28-22-6-3-18(4-7-22)2-1-13-35-14-10-19(11-15-35)23-17-21(27(30,31)32)5-8-24(23)34-26(36)20-9-12-33-25(29)16-20/h1,3-9,12-13,16-17,19H,2,10-11,14-15H2,(H,34,36)/b13-1+.
What are the key properties of 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide?
2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide has a molecular weight of 534.41 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-[(E)-3-(4-chlorophenyl)prop-1-enyl]piperidin-4-yl]-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 175554919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).