(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide

C27H28F5N3O4S — CID 154606408

About (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide

(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 154606408) has the molecular formula C27H28F5N3O4S and a molecular weight of 585.60 g/mol. Its IUPAC name is (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 154606408
• Molecular Formula: C27H28F5N3O4S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.17
• IUPAC Name: (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N1CC(F)(c2cccc(C(=O)N3CCC[C@@]3(C(N)=O)[C@@H](c3ccc(C(F)(F)F)cc3F)C3CC3)c2)C1
• InChI: InChI=1S/C27H28F5N3O4S/c1-40(38,39)34-14-25(29,15-34)18-5-2-4-17(12-18)23(36)35-11-3-10-26(35,24(33)37)22(16-6-7-16)20-9-8-19(13-21(20)28)27(30,31)32/h2,4-5,8-9,12-13,16,22H,3,6-7,10-11,14-15H2,1H3,(H2,33,37)/t22-,26+/m1/s1
• InChIKey: XVVDBTXTBZYSKB-GJZUVCINSA-N
• XLogP: 3.94
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide (CID 154606408) is (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N1CC(F)(c2cccc(C(=O)N3CCC[C@@]3(C(N)=O)[C@@H](c3ccc(C(F)(F)F)cc3F)C3CC3)c2)C1.

What is the InChIKey of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is XVVDBTXTBZYSKB-GJZUVCINSA-N. The full InChI is InChI=1S/C27H28F5N3O4S/c1-40(38,39)34-14-25(29,15-34)18-5-2-4-17(12-18)23(36)35-11-3-10-26(35,24(33)37)22(16-6-7-16)20-9-8-19(13-21(20)28)27(30,31)32/h2,4-5,8-9,12-13,16,22H,3,6-7,10-11,14-15H2,1H3,(H2,33,37)/t22-,26+/m1/s1.

What are the key properties of (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide?

(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154606408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).