N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide

C37H38F3N3O4 — CID 57496221

IUPACN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1
InChIInChI=1S/C37H38F3N3O4/c1-25-18-29(22-30(19-25)36(46)43-17-9-16-33(43)28-13-6-3-7-14-28)35(45)42-32(21-26-10-4-2-5-11-26)34(44)24-41-23-27-12-8-15-31(20-27)47-37(38,39)40/h2-8,10-15,18-20,22,32-34,41,44H,9,16-17,21,23-24H2,1H3,(H,42,45)/t32-,33?,34-/m0/s1
InChIKeySAZAHHQXAZEMED-ICUIMKRYSA-N
MW645.72 g/mol
LogP6.36
Rot. Bonds12

About N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide (PubChem CID 57496221) has the molecular formula C37H38F3N3O4 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
PubChem CID57496221
Molecular FormulaC37H38F3N3O4
Molecular Weight645.72 g/mol
Exact Mass645.28
IUPAC NameN-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1
InChIInChI=1S/C37H38F3N3O4/c1-25-18-29(22-30(19-25)36(46)43-17-9-16-33(43)28-13-6-3-7-14-28)35(45)42-32(21-26-10-4-2-5-11-26)34(44)24-41-23-27-12-8-15-31(20-27)47-37(38,39)40/h2-8,10-15,18-20,22,32-34,41,44H,9,16-17,21,23-24H2,1H3,(H,42,45)/t32-,33?,34-/m0/s1
InChIKeySAZAHHQXAZEMED-ICUIMKRYSA-N
XLogP6.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide 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,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide (CID 57496221) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(C(=O)N2CCCC2c2ccccc2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?
The InChIKey is SAZAHHQXAZEMED-ICUIMKRYSA-N. The full InChI is InChI=1S/C37H38F3N3O4/c1-25-18-29(22-30(19-25)36(46)43-17-9-16-33(43)28-13-6-3-7-14-28)35(45)42-32(21-26-10-4-2-5-11-26)34(44)24-41-23-27-12-8-15-31(20-27)47-37(38,39)40/h2-8,10-15,18-20,22,32-34,41,44H,9,16-17,21,23-24H2,1H3,(H,42,45)/t32-,33?,34-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide?
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 645.72 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 57496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).