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

C31H34F4N4O6S2 — CID 44571273

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C31H34F4N4O6S2/c1-30(2,32)18-25(29(41)38-24-15-17-39(19-26(24)40)47(44,45)27-6-4-5-16-36-27)37-28(31(33,34)35)22-9-7-20(8-10-22)21-11-13-23(14-12-21)46(3,42)43/h4-14,16,24-25,28,37H,15,17-19H2,1-3H3,(H,38,41)/t24?,25-,28-/m0/s1
InChIKeyXNIGRRWFJSOPGU-RRNYZTCWSA-N
MW698.76 g/mol
LogP4.00
Rot. Bonds11

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 44571273) has the molecular formula C31H34F4N4O6S2 and a molecular weight of 698.76 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID44571273
Molecular FormulaC31H34F4N4O6S2
Molecular Weight698.76 g/mol
Exact Mass698.19
IUPAC Name(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C31H34F4N4O6S2/c1-30(2,32)18-25(29(41)38-24-15-17-39(19-26(24)40)47(44,45)27-6-4-5-16-36-27)37-28(31(33,34)35)22-9-7-20(8-10-22)21-11-13-23(14-12-21)46(3,42)43/h4-14,16,24-25,28,37H,15,17-19H2,1-3H3,(H,38,41)/t24?,25-,28-/m0/s1
InChIKeyXNIGRRWFJSOPGU-RRNYZTCWSA-N
XLogP4.00
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.76
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 44571273) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-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(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is XNIGRRWFJSOPGU-RRNYZTCWSA-N. The full InChI is InChI=1S/C31H34F4N4O6S2/c1-30(2,32)18-25(29(41)38-24-15-17-39(19-26(24)40)47(44,45)27-6-4-5-16-36-27)37-28(31(33,34)35)22-9-7-20(8-10-22)21-11-13-23(14-12-21)46(3,42)43/h4-14,16,24-25,28,37H,15,17-19H2,1-3H3,(H,38,41)/t24?,25-,28-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-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-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 698.76 g/mol, XLogP of 4.00, 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-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 44571273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).