(2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H33F4N3O4S — CID 154606453

About (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 154606453) has the molecular formula C28H33F4N3O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 154606453
• Molecular Formula: C28H33F4N3O4S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.21
• IUPAC Name: (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@]1(C(N)=O)[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1
• InChI: InChI=1S/C28H33F4N3O4S/c1-26(2,3)34-22-11-9-18(40(4,38)39)15-20(22)24(36)35-13-5-12-27(35,25(33)37)23(16-6-7-16)19-10-8-17(14-21(19)29)28(30,31)32/h8-11,14-16,23,34H,5-7,12-13H2,1-4H3,(H2,33,37)/t23-,27+/m1/s1
• InChIKey: FARLIFCROXKSQE-KCWPFWIISA-N
• XLogP: 5.11
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 154606453) is (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)Nc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@]1(C(N)=O)[C@@H](c1ccc(C(F)(F)F)cc1F)C1CC1.

What is the InChIKey of (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FARLIFCROXKSQE-KCWPFWIISA-N. The full InChI is InChI=1S/C28H33F4N3O4S/c1-26(2,3)34-22-11-9-18(40(4,38)39)15-20(22)24(36)35-13-5-12-27(35,25(33)37)23(16-6-7-16)19-10-8-17(14-21(19)29)28(30,31)32/h8-11,14-16,23,34H,5-7,12-13H2,1-4H3,(H2,33,37)/t23-,27+/m1/s1.

What are the key properties of (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154606453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).