(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C31H30F7N3O3S — CID 42633881

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H30F7N3O3S/c1-29(2,32)17-26(28(42)40-24(18-39)16-19-4-12-23(13-5-19)30(33,34)35)41-27(31(36,37)38)22-8-6-20(7-9-22)21-10-14-25(15-11-21)45(3,43)44/h4-15,24,26-27,41H,16-17H2,1-3H3,(H,40,42)/t24-,26-,27-/m0/s1
InChIKeyRRBMGIFRKGEHJB-URORMMCBSA-N
MW657.65 g/mol
LogP6.73
Rot. Bonds11

About (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 42633881) has the molecular formula C31H30F7N3O3S and a molecular weight of 657.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID42633881
Molecular FormulaC31H30F7N3O3S
Molecular Weight657.65 g/mol
Exact Mass657.19
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H30F7N3O3S/c1-29(2,32)17-26(28(42)40-24(18-39)16-19-4-12-23(13-5-19)30(33,34)35)41-27(31(36,37)38)22-8-6-20(7-9-22)21-10-14-25(15-11-21)45(3,43)44/h4-15,24,26-27,41H,16-17H2,1-3H3,(H,40,42)/t24-,26-,27-/m0/s1
InChIKeyRRBMGIFRKGEHJB-URORMMCBSA-N
XLogP6.73
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.65
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634755
(2S)-N-[(1S)-1-cyano-2-(4-pyridin-3-ylphenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633878
4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
CID 68779818
(2S)-N-[2-(2-chloro-4-cyanophenyl)-1-cyanoethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633518
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(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-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 42635666
1-[4-[4-[(1S)-1-[[(2S)-1-[[(1S)-1-cyano-2-phenylethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid;methylurea
CID 68777671
(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide
CID 42634945
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 42633881) is (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is RRBMGIFRKGEHJB-URORMMCBSA-N. The full InChI is InChI=1S/C31H30F7N3O3S/c1-29(2,32)17-26(28(42)40-24(18-39)16-19-4-12-23(13-5-19)30(33,34)35)41-27(31(36,37)38)22-8-6-20(7-9-22)21-10-14-25(15-11-21)45(3,43)44/h4-15,24,26-27,41H,16-17H2,1-3H3,(H,40,42)/t24-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 657.65 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 42633881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).