1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

C28H30ClF3N4O2S — CID 156502204

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (PubChem CID 156502204) has the molecular formula C28H30ClF3N4O2S and a molecular weight of 579.09 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• PubChem CID: 156502204
• Molecular Formula: C28H30ClF3N4O2S
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.17
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• SMILES: COc1sccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)cn1
• InChI: InChI=1S/C28H30ClF3N4O2S/c1-35-11-7-20(17-35)34-26(37)27(19-3-5-23(33-16-19)21-8-14-39-25(21)38-2)9-12-36(13-10-27)24-6-4-18(15-22(24)29)28(30,31)32/h3-6,8,14-16,20H,7,9-13,17H2,1-2H3,(H,34,37)/t20-/m0/s1
• InChIKey: ZKDDVKPPYDCATN-FQEVSTJZSA-N
• XLogP: 5.85
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide (CID 156502204) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is COc1sccc1-c1ccc(C2(C(=O)N[C@H]3CCN(C)C3)CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)cn1.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

The InChIKey is ZKDDVKPPYDCATN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30ClF3N4O2S/c1-35-11-7-20(17-35)34-26(37)27(19-3-5-23(33-16-19)21-8-14-39-25(21)38-2)9-12-36(13-10-27)24-6-4-18(15-22(24)29)28(30,31)32/h3-6,8,14-16,20H,7,9-13,17H2,1-2H3,(H,34,37)/t20-/m0/s1.

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide?

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide has a molecular weight of 579.09 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxythiophen-3-yl)-3-pyridinyl]-N-[(3S)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 156502204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).