(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

C31H29F8N3O3S — CID 42634755

IUPAC(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
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)cc1F
InChIInChI=1S/C31H29F8N3O3S/c1-29(2,33)16-26(28(43)41-23(17-40)14-21-8-11-22(15-25(21)32)30(34,35)36)42-27(31(37,38)39)20-6-4-18(5-7-20)19-9-12-24(13-10-19)46(3,44)45/h4-13,15,23,26-27,42H,14,16H2,1-3H3,(H,41,43)/t23-,26-,27-/m0/s1
InChIKeyRJGXCWYPOSIVLD-YGPDHOBYSA-N
MW675.64 g/mol
LogP6.87
Rot. Bonds11

About (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

(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 (PubChem CID 42634755) has the molecular formula C31H29F8N3O3S and a molecular weight of 675.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42634755
Molecular FormulaC31H29F8N3O3S
Molecular Weight675.64 g/mol
Exact Mass675.18
IUPAC Name(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
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)cc1F
InChIInChI=1S/C31H29F8N3O3S/c1-29(2,33)16-26(28(43)41-23(17-40)14-21-8-11-22(15-25(21)32)30(34,35)36)42-27(31(37,38)39)20-6-4-18(5-7-20)19-9-12-24(13-10-19)46(3,44)45/h4-13,15,23,26-27,42H,14,16H2,1-3H3,(H,41,43)/t23-,26-,27-/m0/s1
InChIKeyRJGXCWYPOSIVLD-YGPDHOBYSA-N
XLogP6.87
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.64
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)cc1F.
What is the InChIKey of (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?
The InChIKey is RJGXCWYPOSIVLD-YGPDHOBYSA-N. The full InChI is InChI=1S/C31H29F8N3O3S/c1-29(2,33)16-26(28(43)41-23(17-40)14-21-8-11-22(15-25(21)32)30(34,35)36)42-27(31(37,38)39)20-6-4-18(5-7-20)19-9-12-24(13-10-19)46(3,44)45/h4-13,15,23,26-27,42H,14,16H2,1-3H3,(H,41,43)/t23-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.64 g/mol, XLogP of 6.87, 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-[2-fluoro-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 42634755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).