N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide

C28H29ClF4N4O — CID 58921443

About N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide (PubChem CID 58921443) has the molecular formula C28H29ClF4N4O and a molecular weight of 549.01 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
• PubChem CID: 58921443
• Molecular Formula: C28H29ClF4N4O
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide
• SMILES: CN(C)C1CCN(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C28H29ClF4N4O/c1-36(2)24-10-12-37(13-11-24)26(38)35-27(17-19-6-4-3-5-7-19,25-9-8-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h3-9,14-16,18,24H,10-13,17H2,1-2H3,(H,35,38)/t27-/m0/s1
• InChIKey: JNXXTRJQELBMBU-MHZLTWQESA-N
• XLogP: 6.11
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide (CID 58921443) is N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide is CN(C)C1CCN(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)CC1.

What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?

The InChIKey is JNXXTRJQELBMBU-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29ClF4N4O/c1-36(2)24-10-12-37(13-11-24)26(38)35-27(17-19-6-4-3-5-7-19,25-9-8-22(29)18-34-25)20-14-21(28(31,32)33)16-23(30)15-20/h3-9,14-16,18,24H,10-13,17H2,1-2H3,(H,35,38)/t27-/m0/s1.

What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide?

N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-(dimethylamino)piperidine-1-carboxamide is sourced from PubChem (CID 58921443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).