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

C33H33F3N4O3 — CID 56847316

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCN(Cc1ccccn1)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H33F3N4O3/c1-40(22-28-15-5-6-16-38-28)32(43)26-13-8-12-25(19-26)31(42)39-29(18-23-9-3-2-4-10-23)30(41)21-37-20-24-11-7-14-27(17-24)33(34,35)36/h2-17,19,29-30,37,41H,18,20-22H2,1H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyUVDTVRXOAMZOOX-XZWHSSHBSA-N
MW590.65 g/mol
LogP4.86
Rot. Bonds12

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 56847316) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID56847316
Molecular FormulaC33H33F3N4O3
Molecular Weight590.65 g/mol
Exact Mass590.25
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESCN(Cc1ccccn1)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H33F3N4O3/c1-40(22-28-15-5-6-16-38-28)32(43)26-13-8-12-25(19-26)31(42)39-29(18-23-9-3-2-4-10-23)30(41)21-37-20-24-11-7-14-27(17-24)33(34,35)36/h2-17,19,29-30,37,41H,18,20-22H2,1H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyUVDTVRXOAMZOOX-XZWHSSHBSA-N
XLogP4.86
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 54.86
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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide with MolForge

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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-methyl-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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (CID 56847316) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-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-methyl-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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is CN(Cc1ccccn1)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is UVDTVRXOAMZOOX-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c1-40(22-28-15-5-6-16-38-28)32(43)26-13-8-12-25(19-26)31(42)39-29(18-23-9-3-2-4-10-23)30(41)21-37-20-24-11-7-14-27(17-24)33(34,35)36/h2-17,19,29-30,37,41H,18,20-22H2,1H3,(H,39,42)/t29-,30+/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-methyl-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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 590.65 g/mol, XLogP of 4.86, 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-methyl-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56847316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).