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

C33H37F4N3O6S2 — CID 11262606

IUPAC(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-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)NC1CCN(c2ccccc2S(C)(=O)=O)CC1=O
InChIInChI=1S/C33H37F4N3O6S2/c1-32(2,34)19-26(31(42)39-25-17-18-40(20-28(25)41)27-7-5-6-8-29(27)48(4,45)46)38-30(33(35,36)37)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h5-16,25-26,30,38H,17-20H2,1-4H3,(H,39,42)/t25?,26-,30-/m0/s1
InChIKeyRDJFDFQLSZFWDD-OKAYPCMGSA-N
MW711.80 g/mol
LogP4.82
Rot. Bonds11

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

(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11262606) has the molecular formula C33H37F4N3O6S2 and a molecular weight of 711.80 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11262606
Molecular FormulaC33H37F4N3O6S2
Molecular Weight711.80 g/mol
Exact Mass711.21
IUPAC Name(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-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)NC1CCN(c2ccccc2S(C)(=O)=O)CC1=O
InChIInChI=1S/C33H37F4N3O6S2/c1-32(2,34)19-26(31(42)39-25-17-18-40(20-28(25)41)27-7-5-6-8-29(27)48(4,45)46)38-30(33(35,36)37)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h5-16,25-26,30,38H,17-20H2,1-4H3,(H,39,42)/t25?,26-,30-/m0/s1
InChIKeyRDJFDFQLSZFWDD-OKAYPCMGSA-N
XLogP4.82
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.80
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11262606) is (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-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)NC1CCN(c2ccccc2S(C)(=O)=O)CC1=O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is RDJFDFQLSZFWDD-OKAYPCMGSA-N. The full InChI is InChI=1S/C33H37F4N3O6S2/c1-32(2,34)19-26(31(42)39-25-17-18-40(20-28(25)41)27-7-5-6-8-29(27)48(4,45)46)38-30(33(35,36)37)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h5-16,25-26,30,38H,17-20H2,1-4H3,(H,39,42)/t25?,26-,30-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 711.80 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-N-[1-(2-methylsulfonylphenyl)-3-oxopiperidin-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11262606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).