(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

C26H31F6N3O4S — CID 143436748

IUPAC(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
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H31F6N3O4S/c1-15(2)13-21(24(37)34-16(3)23(36)33-14-25(27,28)29)35-22(26(30,31)32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)40(4,38)39/h5-12,15-16,21-22,35H,13-14H2,1-4H3,(H,33,36)(H,34,37)/t16?,21-,22?/m0/s1
InChIKeyCTWJSEPHPVJTCC-QJVIICBYSA-N
MW595.61 g/mol
LogP4.55
Rot. Bonds11

About (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

(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 (PubChem CID 143436748) has the molecular formula C26H31F6N3O4S and a molecular weight of 595.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143436748
Molecular FormulaC26H31F6N3O4S
Molecular Weight595.61 g/mol
Exact Mass595.19
IUPAC Name(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
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H31F6N3O4S/c1-15(2)13-21(24(37)34-16(3)23(36)33-14-25(27,28)29)35-22(26(30,31)32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)40(4,38)39/h5-12,15-16,21-22,35H,13-14H2,1-4H3,(H,33,36)(H,34,37)/t16?,21-,22?/m0/s1
InChIKeyCTWJSEPHPVJTCC-QJVIICBYSA-N
XLogP4.55
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S)-4-methyl-N-(2-oxopyrrolidin-3-yl)-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 143436740
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)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
(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
(2S)-N-(aminomethyl)-3-(1-methylcyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]propanamide
CID 70336695

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)C(=O)NCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CTWJSEPHPVJTCC-QJVIICBYSA-N. The full InChI is InChI=1S/C26H31F6N3O4S/c1-15(2)13-21(24(37)34-16(3)23(36)33-14-25(27,28)29)35-22(26(30,31)32)19-7-5-17(6-8-19)18-9-11-20(12-10-18)40(4,38)39/h5-12,15-16,21-22,35H,13-14H2,1-4H3,(H,33,36)(H,34,37)/t16?,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.61 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143436748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).