(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

C24H24F4N2O5S — CID 154606256

IUPAC(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC[C@@]2(C(N)=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2COC2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-15(10-17)21(31)30-9-3-8-23(30,22(29)32)20(16-12-35-13-16)14-6-7-18(19(25)11-14)24(26,27)28/h2,4-7,10-11,16,20H,3,8-9,12-13H2,1H3,(H2,29,32)/t20-,23-/m0/s1
InChIKeyKCAWJHZRLQSKJD-REWPJTCUSA-N
MW528.52 g/mol
LogP3.14
Rot. Bonds6

About (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 154606256) has the molecular formula C24H24F4N2O5S and a molecular weight of 528.52 g/mol. Its IUPAC name is (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID154606256
Molecular FormulaC24H24F4N2O5S
Molecular Weight528.52 g/mol
Exact Mass528.13
IUPAC Name(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC[C@@]2(C(N)=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2COC2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-15(10-17)21(31)30-9-3-8-23(30,22(29)32)20(16-12-35-13-16)14-6-7-18(19(25)11-14)24(26,27)28/h2,4-7,10-11,16,20H,3,8-9,12-13H2,1H3,(H2,29,32)/t20-,23-/m0/s1
InChIKeyKCAWJHZRLQSKJD-REWPJTCUSA-N
XLogP3.14
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(3-fluoro-1-methylsulfonylazetidin-3-yl)benzoyl]pyrrolidine-2-carboxamide
CID 154606408
(2S)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 154606453
(2R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606361
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
(2S)-2-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxamide
CID 154606259
1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606261
1-[(R)-cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606455
(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013711
(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138471503
(1R,5R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138466806
1-[(R)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(2-methylsulfonylpyridine-4-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 154606256) is (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCC[C@@]2(C(N)=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2COC2)c1.
What is the InChIKey of (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is KCAWJHZRLQSKJD-REWPJTCUSA-N. The full InChI is InChI=1S/C24H24F4N2O5S/c1-36(33,34)17-5-2-4-15(10-17)21(31)30-9-3-8-23(30,22(29)32)20(16-12-35-13-16)14-6-7-18(19(25)11-14)24(26,27)28/h2,4-7,10-11,16,20H,3,8-9,12-13H2,1H3,(H2,29,32)/t20-,23-/m0/s1.
What are the key properties of (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154606256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).