(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide

C30H29F7N2O4S — CID 162665288

IUPAC(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C30H29F7N2O4S/c1-3-44(42,43)24-14-4-19(5-15-24)16-38-26(40)39-17-25(27(2,18-39)21-10-12-23(31)13-11-21)20-6-8-22(9-7-20)28(41,29(32,33)34)30(35,36)37/h4-15,25,41H,3,16-18H2,1-2H3,(H,38,40)/t25-,27+/m0/s1
InChIKeyIBNDCXHHUIUCTG-AHKZPQOWSA-N
MW646.62 g/mol
LogP6.20
Rot. Bonds7

About (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide

(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 162665288) has the molecular formula C30H29F7N2O4S and a molecular weight of 646.62 g/mol. Its IUPAC name is (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID162665288
Molecular FormulaC30H29F7N2O4S
Molecular Weight646.62 g/mol
Exact Mass646.17
IUPAC Name(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C30H29F7N2O4S/c1-3-44(42,43)24-14-4-19(5-15-24)16-38-26(40)39-17-25(27(2,18-39)21-10-12-23(31)13-11-21)20-6-8-22(9-7-20)28(41,29(32,33)34)30(35,36)37/h4-15,25,41H,3,16-18H2,1-2H3,(H,38,40)/t25-,27+/m0/s1
InChIKeyIBNDCXHHUIUCTG-AHKZPQOWSA-N
XLogP6.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (CID 162665288) is (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is IBNDCXHHUIUCTG-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H29F7N2O4S/c1-3-44(42,43)24-14-4-19(5-15-24)16-38-26(40)39-17-25(27(2,18-39)21-10-12-23(31)13-11-21)20-6-8-22(9-7-20)28(41,29(32,33)34)30(35,36)37/h4-15,25,41H,3,16-18H2,1-2H3,(H,38,40)/t25-,27+/m0/s1.
What are the key properties of (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
(3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 646.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(4-ethylsulfonylphenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 162665288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).