(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C25H30F3N3O4S — CID 143436740

IUPAC(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCNC1=O
InChIInChI=1S/C25H30F3N3O4S/c1-15(2)14-21(24(33)31-20-12-13-29-23(20)32)30-22(25(26,27)28)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-22,30H,12-14H2,1-3H3,(H,29,32)(H,31,33)/t20?,21-,22?/m0/s1
InChIKeyMDGJSJDXJQRGCA-ORFBVSJDSA-N
MW525.59 g/mol
LogP3.37
Rot. Bonds9

About (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 143436740) has the molecular formula C25H30F3N3O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID143436740
Molecular FormulaC25H30F3N3O4S
Molecular Weight525.59 g/mol
Exact Mass525.19
IUPAC Name(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCNC1=O
InChIInChI=1S/C25H30F3N3O4S/c1-15(2)14-21(24(33)31-20-12-13-29-23(20)32)30-22(25(26,27)28)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-22,30H,12-14H2,1-3H3,(H,29,32)(H,31,33)/t20?,21-,22?/m0/s1
InChIKeyMDGJSJDXJQRGCA-ORFBVSJDSA-N
XLogP3.37
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11433789
(2S)-4-methyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436748
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
tert-butyl 3-hydroxy-4-[[(2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]pyrrolidine-1-carboxylate;ethane;fluoroform;(3Z)-2-methylpenta-1,3-diene;2-methylpropane
CID 143074388
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-4-fluoro-4-methyl-N-[(2R)-2-methyl-4-oxooxolan-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 152866283
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate
CID 11342699
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-N-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N,4-dimethyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 16661529
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 143436740) is (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCNC1=O.
What is the InChIKey of (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is MDGJSJDXJQRGCA-ORFBVSJDSA-N. The full InChI is InChI=1S/C25H30F3N3O4S/c1-15(2)14-21(24(33)31-20-12-13-29-23(20)32)30-22(25(26,27)28)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-22,30H,12-14H2,1-3H3,(H,29,32)(H,31,33)/t20?,21-,22?/m0/s1.
What are the key properties of (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 525.59 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 143436740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).