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

C27H36F3N3O4S — CID 164609032

IUPACN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCNCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)23-10-8-22(9-11-23)27(28,29)30)18-25(34)24(16-20-6-4-3-5-7-20)32-26(35)21-12-14-31-15-13-21/h3-11,19,21,24-25,31,34H,12-18H2,1-2H3,(H,32,35)/t24-,25+/m0/s1
InChIKeyNQLLTRANPGQKDF-LOSJGSFVSA-N
MW555.66 g/mol
LogP3.44
Rot. Bonds11

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

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide (PubChem CID 164609032) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide
PubChem CID164609032
Molecular FormulaC27H36F3N3O4S
Molecular Weight555.66 g/mol
Exact Mass555.24
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCNCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)23-10-8-22(9-11-23)27(28,29)30)18-25(34)24(16-20-6-4-3-5-7-20)32-26(35)21-12-14-31-15-13-21/h3-11,19,21,24-25,31,34H,12-18H2,1-2H3,(H,32,35)/t24-,25+/m0/s1
InChIKeyNQLLTRANPGQKDF-LOSJGSFVSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide (CID 164609032) is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCNCC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide?
The InChIKey is NQLLTRANPGQKDF-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-19(2)17-33(38(36,37)23-10-8-22(9-11-23)27(28,29)30)18-25(34)24(16-20-6-4-3-5-7-20)32-26(35)21-12-14-31-15-13-21/h3-11,19,21,24-25,31,34H,12-18H2,1-2H3,(H,32,35)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide?
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-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 N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 164609032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).