2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

C27H25ClF4N4O — CID 89131992

About 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 89131992) has the molecular formula C27H25ClF4N4O and a molecular weight of 532.97 g/mol. Its IUPAC name is 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 89131992
• Molecular Formula: C27H25ClF4N4O
• Molecular Weight: 532.97 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(/C=C/CN2CCC(c3nc(F)c(C(F)(F)F)cc3NC(=O)c3ccnc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C27H25ClF4N4O/c1-17-4-6-18(7-5-17)3-2-12-36-13-9-19(10-14-36)24-22(16-21(25(29)35-24)27(30,31)32)34-26(37)20-8-11-33-23(28)15-20/h2-8,11,15-16,19H,9-10,12-14H2,1H3,(H,34,37)/b3-2+
• InChIKey: POMHSBDHHZYCEO-NSCUHMNNSA-N
• XLogP: 6.74
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.97
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 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) is 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is Cc1ccc(/C=C/CN2CCC(c3nc(F)c(C(F)(F)F)cc3NC(=O)c3ccnc(Cl)c3)CC2)cc1.

What is the InChIKey of 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is POMHSBDHHZYCEO-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H25ClF4N4O/c1-17-4-6-18(7-5-17)3-2-12-36-13-9-19(10-14-36)24-22(16-21(25(29)35-24)27(30,31)32)34-26(37)20-8-11-33-23(28)15-20/h2-8,11,15-16,19H,9-10,12-14H2,1H3,(H,34,37)/b3-2+.

What are the key properties of 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?

2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 532.97 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-fluoro-2-[1-[(E)-3-(4-methylphenyl)prop-2-enyl]piperidin-4-yl]-5-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 89131992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).