1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

C34H35F3N4O3 — CID 56847059

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1
InChIInChI=1S/C34H35F3N4O3/c1-23-15-26(19-27(16-23)33(44)41(2)22-29-13-6-7-14-39-29)32(43)40-30(18-24-9-4-3-5-10-24)31(42)21-38-20-25-11-8-12-28(17-25)34(35,36)37/h3-17,19,30-31,38,42H,18,20-22H2,1-2H3,(H,40,43)/t30-,31+/m0/s1
InChIKeyKGPACULRCHEAIB-IOWSJCHKSA-N
MW604.67 g/mol
LogP5.17
Rot. Bonds12

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 56847059) has the molecular formula C34H35F3N4O3 and a molecular weight of 604.67 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID56847059
Molecular FormulaC34H35F3N4O3
Molecular Weight604.67 g/mol
Exact Mass604.27
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1
InChIInChI=1S/C34H35F3N4O3/c1-23-15-26(19-27(16-23)33(44)41(2)22-29-13-6-7-14-39-29)32(43)40-30(18-24-9-4-3-5-10-24)31(42)21-38-20-25-11-8-12-28(17-25)34(35,36)37/h3-17,19,30-31,38,42H,18,20-22H2,1-2H3,(H,40,43)/t30-,31+/m0/s1
InChIKeyKGPACULRCHEAIB-IOWSJCHKSA-N
XLogP5.17
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide 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 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (CID 56847059) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N(C)Cc2ccccn2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is KGPACULRCHEAIB-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H35F3N4O3/c1-23-15-26(19-27(16-23)33(44)41(2)22-29-13-6-7-14-39-29)32(43)40-30(18-24-9-4-3-5-10-24)31(42)21-38-20-25-11-8-12-28(17-25)34(35,36)37/h3-17,19,30-31,38,42H,18,20-22H2,1-2H3,(H,40,43)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 604.67 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N,5-dimethyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56847059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).