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

C27H36F3N3O4S — CID 164610668

IUPAC(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=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-/m1/s1
InChIKeyMYUBPZWAEVYXRT-IEZKXTBUSA-N
MW555.66 g/mol
LogP3.44
Rot. Bonds11

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

(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (PubChem CID 164610668) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
PubChem CID164610668
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC Name(3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=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-/m1/s1
InChIKeyMYUBPZWAEVYXRT-IEZKXTBUSA-N
XLogP3.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.44
H-Bond Donors ≤ 53
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]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide (CID 164610668) is (3R)-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 (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-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 (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide?
The InChIKey is MYUBPZWAEVYXRT-IEZKXTBUSA-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-/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]piperidine-3-carboxamide?
(3R)-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 (3R)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164610668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).