(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide

C26H21ClF7N3O — CID 58921484

About (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide

(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 58921484) has the molecular formula C26H21ClF7N3O and a molecular weight of 559.91 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
• PubChem CID: 58921484
• Molecular Formula: C26H21ClF7N3O
• Molecular Weight: 559.91 g/mol
• Exact Mass: 559.13
• IUPAC Name: (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide
• SMILES: O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C26H21ClF7N3O/c27-19-8-9-21(35-15-19)24(14-16-5-2-1-3-6-16,17-11-18(25(29,30)31)13-20(28)12-17)36-23(38)37-10-4-7-22(37)26(32,33)34/h1-3,5-6,8-9,11-13,15,22H,4,7,10,14H2,(H,36,38)/t22-,24+/m1/s1
• InChIKey: SXALFGHWEXYYJP-VWNXMTODSA-N
• XLogP: 7.12
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.91
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 58921484) is (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide.

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

The canonical SMILES for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1)N1CCC[C@@H]1C(F)(F)F.

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

The InChIKey is SXALFGHWEXYYJP-VWNXMTODSA-N. The full InChI is InChI=1S/C26H21ClF7N3O/c27-19-8-9-21(35-15-19)24(14-16-5-2-1-3-6-16,17-11-18(25(29,30)31)13-20(28)12-17)36-23(38)37-10-4-7-22(37)26(32,33)34/h1-3,5-6,8-9,11-13,15,22H,4,7,10,14H2,(H,36,38)/t22-,24+/m1/s1.

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

(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 559.91 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58921484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).