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

C32H35F4N3O4S — CID 11479185

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-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(c2ccccc2)CC1=O
InChIInChI=1S/C32H35F4N3O4S/c1-31(2,33)19-27(30(41)38-26-17-18-39(20-28(26)40)24-7-5-4-6-8-24)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)44(3,42)43/h4-16,26-27,29,37H,17-20H2,1-3H3,(H,38,41)/t26?,27-,29-/m0/s1
InChIKeyKLEPZKUGWAVNNA-NAUKPKSFSA-N
MW633.71 g/mol
LogP5.42
Rot. Bonds10

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

(2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11479185) has the molecular formula C32H35F4N3O4S and a molecular weight of 633.71 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-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-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11479185
Molecular FormulaC32H35F4N3O4S
Molecular Weight633.71 g/mol
Exact Mass633.23
IUPAC Name(2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-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(c2ccccc2)CC1=O
InChIInChI=1S/C32H35F4N3O4S/c1-31(2,33)19-27(30(41)38-26-17-18-39(20-28(26)40)24-7-5-4-6-8-24)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)44(3,42)43/h4-16,26-27,29,37H,17-20H2,1-3H3,(H,38,41)/t26?,27-,29-/m0/s1
InChIKeyKLEPZKUGWAVNNA-NAUKPKSFSA-N
XLogP5.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-fluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10128550
4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10174813
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10217822
ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxopiperidine-1-carboxylate
CID 11157920
(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11181707
(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
3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxo-N-phenylpyrrolidine-1-carboxamide
CID 11354336
N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-phenyl-3-(4-phenylacetylamino-phenyl)-propyl]-piperidin-4-yl}-acetamide
CID 44404640
3,4-difluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 9984718
N-{1-[3-(4-Acetylamino-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404639
N-{4-[3-(4-{Ethyl-[2-(4-methanesulfonyl-phenyl)-acetyl]-amino}-piperidin-1-yl)-1-phenyl-propyl]-phenyl}-2,2-dimethyl-propionamide
CID 44404642
N-{1-[3-(4-Acetylamino-phenyl)-3-(3-fluoro-phenyl)-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404657

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-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-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11479185) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-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-(3-oxo-1-phenylpiperidin-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-(3-oxo-1-phenylpiperidin-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(c2ccccc2)CC1=O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is KLEPZKUGWAVNNA-NAUKPKSFSA-N. The full InChI is InChI=1S/C32H35F4N3O4S/c1-31(2,33)19-27(30(41)38-26-17-18-39(20-28(26)40)24-7-5-4-6-8-24)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-25(16-14-22)44(3,42)43/h4-16,26-27,29,37H,17-20H2,1-3H3,(H,38,41)/t26?,27-,29-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 633.71 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-phenylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).