(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide

C30H28F4N4O3S — CID 42635119

IUPAC(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
SMILESCC(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#N)cc1F
InChIInChI=1S/C30H28F4N4O3S/c1-18(2)27(29(39)37-24(17-36)15-23-5-4-19(16-35)14-26(23)31)38-28(30(32,33)34)22-8-6-20(7-9-22)21-10-12-25(13-11-21)42(3,40)41/h4-14,18,24,27-28,38H,15H2,1-3H3,(H,37,39)/t24-,27-,28-/m0/s1
InChIKeyPOELQXXPKHMGFF-WIRXVTQYSA-N
MW600.64 g/mol
LogP5.24
Rot. Bonds10

About (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide

(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide (PubChem CID 42635119) has the molecular formula C30H28F4N4O3S and a molecular weight of 600.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
PubChem CID42635119
Molecular FormulaC30H28F4N4O3S
Molecular Weight600.64 g/mol
Exact Mass600.18
IUPAC Name(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
SMILESCC(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#N)cc1F
InChIInChI=1S/C30H28F4N4O3S/c1-18(2)27(29(39)37-24(17-36)15-23-5-4-19(16-35)14-26(23)31)38-28(30(32,33)34)22-8-6-20(7-9-22)21-10-12-25(13-11-21)42(3,40)41/h4-14,18,24,27-28,38H,15H2,1-3H3,(H,37,39)/t24-,27-,28-/m0/s1
InChIKeyPOELQXXPKHMGFF-WIRXVTQYSA-N
XLogP5.24
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide (CID 42635119) is (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide is CC(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#N)cc1F.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?
The InChIKey is POELQXXPKHMGFF-WIRXVTQYSA-N. The full InChI is InChI=1S/C30H28F4N4O3S/c1-18(2)27(29(39)37-24(17-36)15-23-5-4-19(16-35)14-26(23)31)38-28(30(32,33)34)22-8-6-20(7-9-22)21-10-12-25(13-11-21)42(3,40)41/h4-14,18,24,27-28,38H,15H2,1-3H3,(H,37,39)/t24-,27-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?
(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide has a molecular weight of 600.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide is sourced from PubChem (CID 42635119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).