(1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid

C30H32F7NO4S — CID 134374293

About (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid

(1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 134374293) has the molecular formula C30H32F7NO4S and a molecular weight of 635.64 g/mol. Its IUPAC name is (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• PubChem CID: 134374293
• Molecular Formula: C30H32F7NO4S
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.19
• IUPAC Name: (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid
• SMILES: CCC1(C(=O)N2CC[C@](c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)CC[C@](C)(C(=O)O)C1
• InChI: InChI=1S/C30H32F7NO4S/c1-4-27(14-13-25(2,17-27)24(40)41)23(39)38-16-15-28(18-38,43(42)22-11-9-21(31)10-12-22)20-7-5-19(6-8-20)26(3,29(32,33)34)30(35,36)37/h5-12H,4,13-18H2,1-3H3,(H,40,41)/t25-,27?,28-,43?/m0/s1
• InChIKey: IKWDRRWOUZXWGU-MPLGCSDDSA-N
• XLogP: 7.11
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The IUPAC name of (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid (CID 134374293) is (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The canonical SMILES for (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid is CCC1(C(=O)N2CC[C@](c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)c3ccc(F)cc3)C2)CC[C@](C)(C(=O)O)C1.

What is the InChIKey of (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

The InChIKey is IKWDRRWOUZXWGU-MPLGCSDDSA-N. The full InChI is InChI=1S/C30H32F7NO4S/c1-4-27(14-13-25(2,17-27)24(40)41)23(39)38-16-15-28(18-38,43(42)22-11-9-21(31)10-12-22)20-7-5-19(6-8-20)26(3,29(32,33)34)30(35,36)37/h5-12H,4,13-18H2,1-3H3,(H,40,41)/t25-,27?,28-,43?/m0/s1.

What are the key properties of (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid?

(1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 635.64 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-ethyl-3-[(3R)-3-(4-fluorophenyl)sulfinyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 134374293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).