(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

C23H29FN4O4S — CID 40921449

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (PubChem CID 40921449) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
• PubChem CID: 40921449
• Molecular Formula: C23H29FN4O4S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.19
• IUPAC Name: (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H29FN4O4S/c1-16(2)21(23(30)26-14-17-9-11-25-12-10-17)27-22(29)18-4-3-13-28(15-18)33(31,32)20-7-5-19(24)6-8-20/h5-12,16,18,21H,3-4,13-15H2,1-2H3,(H,26,30)(H,27,29)/t18-,21+/m1/s1
• InChIKey: VWOGRJYRMFTBFK-NQIIRXRSSA-N
• XLogP: 2.08
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide (CID 40921449) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1ccncc1.

What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

The InChIKey is VWOGRJYRMFTBFK-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-16(2)21(23(30)26-14-17-9-11-25-12-10-17)27-22(29)18-4-3-13-28(15-18)33(31,32)20-7-5-19(24)6-8-20/h5-12,16,18,21H,3-4,13-15H2,1-2H3,(H,26,30)(H,27,29)/t18-,21+/m1/s1.

What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide?

(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 40921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).