3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C35H35F3N2O4 — CID 25190483

IUPAC3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1
InChIInChI=1S/C35H35F3N2O4/c1-3-44-29-19-26(31-15-8-7-14-30(31)23(2)41)18-27(20-29)34(43)40-32(17-24-10-5-4-6-11-24)33(42)22-39-21-25-12-9-13-28(16-25)35(36,37)38/h4-16,18-20,32-33,39,42H,3,17,21-22H2,1-2H3,(H,40,43)/t32-,33+/m0/s1
InChIKeyYJKAWDNPEIHQRW-JHOUSYSJSA-N
MW604.67 g/mol
LogP6.47
Rot. Bonds13

About 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 25190483) has the molecular formula C35H35F3N2O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID25190483
Molecular FormulaC35H35F3N2O4
Molecular Weight604.67 g/mol
Exact Mass604.25
IUPAC Name3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1
InChIInChI=1S/C35H35F3N2O4/c1-3-44-29-19-26(31-15-8-7-14-30(31)23(2)41)18-27(20-29)34(43)40-32(17-24-10-5-4-6-11-24)33(42)22-39-21-25-12-9-13-28(16-25)35(36,37)38/h4-16,18-20,32-33,39,42H,3,17,21-22H2,1-2H3,(H,40,43)/t32-,33+/m0/s1
InChIKeyYJKAWDNPEIHQRW-JHOUSYSJSA-N
XLogP6.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 25190483) is 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C(C)=O)c1.
What is the InChIKey of 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is YJKAWDNPEIHQRW-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H35F3N2O4/c1-3-44-29-19-26(31-15-8-7-14-30(31)23(2)41)18-27(20-29)34(43)40-32(17-24-10-5-4-6-11-24)33(42)22-39-21-25-12-9-13-28(16-25)35(36,37)38/h4-16,18-20,32-33,39,42H,3,17,21-22H2,1-2H3,(H,40,43)/t32-,33+/m0/s1.
What are the key properties of 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 604.67 g/mol, XLogP of 6.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetylphenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 25190483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).