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

C28H38F3N3O4S — CID 164617175

IUPAC(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N3O4S/c1-20(2)17-34(39(37,38)24-13-11-23(12-14-24)28(29,30)31)19-26(35)25(16-21-8-5-4-6-9-21)32-27(36)22-10-7-15-33(3)18-22/h4-6,8-9,11-14,20,22,25-26,35H,7,10,15-19H2,1-3H3,(H,32,36)/t22-,25+,26-/m1/s1
InChIKeyJMQRXLDQVOPBLV-ZSQFBXSQSA-N
MW569.69 g/mol
LogP3.78
Rot. Bonds11

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

(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 164617175) has the molecular formula C28H38F3N3O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
PubChem CID164617175
Molecular FormulaC28H38F3N3O4S
Molecular Weight569.69 g/mol
Exact Mass569.25
IUPAC Name(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3N3O4S/c1-20(2)17-34(39(37,38)24-13-11-23(12-14-24)28(29,30)31)19-26(35)25(16-21-8-5-4-6-9-21)32-27(36)22-10-7-15-33(3)18-22/h4-6,8-9,11-14,20,22,25-26,35H,7,10,15-19H2,1-3H3,(H,32,36)/t22-,25+,26-/m1/s1
InChIKeyJMQRXLDQVOPBLV-ZSQFBXSQSA-N
XLogP3.78
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide (CID 164617175) is (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is JMQRXLDQVOPBLV-ZSQFBXSQSA-N. The full InChI is InChI=1S/C28H38F3N3O4S/c1-20(2)17-34(39(37,38)24-13-11-23(12-14-24)28(29,30)31)19-26(35)25(16-21-8-5-4-6-9-21)32-27(36)22-10-7-15-33(3)18-22/h4-6,8-9,11-14,20,22,25-26,35H,7,10,15-19H2,1-3H3,(H,32,36)/t22-,25+,26-/m1/s1.
What are the key properties of (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide?
(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 164617175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).