(3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide

C27H36F3N3O4S — CID 164617028

About (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide

(3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 164617028) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
• PubChem CID: 164617028
• Molecular Formula: C27H36F3N3O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.24
• IUPAC Name: (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)23-12-10-22(11-13-23)27(28,29)30)18-25(34)24(15-20-7-4-3-5-8-20)32-26(35)21-9-6-14-31-16-21/h3-5,7-8,10-13,19,21,24-25,31,34H,6,9,14-18H2,1-2H3,(H,32,35)/t21-,24-,25+/m0/s1
• InChIKey: MYUBPZWAEVYXRT-GVXSCFBNSA-N
• XLogP: 3.44
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (CID 164617028) is (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?

The InChIKey is MYUBPZWAEVYXRT-GVXSCFBNSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)23-12-10-22(11-13-23)27(28,29)30)18-25(34)24(15-20-7-4-3-5-8-20)32-26(35)21-9-6-14-31-16-21/h3-5,7-8,10-13,19,21,24-25,31,34H,6,9,14-18H2,1-2H3,(H,32,35)/t21-,24-,25+/m0/s1.

What are the key properties of (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?

(3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164617028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).