(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid

C39H43F3N2O5 — CID 145417672

IUPAC(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid
SMILESCCC[C@@H](c1ccc(C=O)cc1)[C@H](C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1.CNCCC(=O)O
InChIInChI=1S/C35H34F3NO3.C4H9NO2/c1-5-6-31(26-9-7-25(21-40)8-10-26)33(28-13-17-30(18-14-28)42-35(36,37)38)34(41)39-29-15-11-27(12-16-29)32-23(3)19-22(2)20-24(32)4;1-5-3-2-4(6)7/h7-21,31,33H,5-6H2,1-4H3,(H,39,41);5H,2-3H2,1H3,(H,6,7)/t31-,33+;/m0./s1
InChIKeyDUJLMALRYIQLQB-DGOIJWGOSA-N
MW676.78 g/mol
LogP8.98
Rot. Bonds13

About (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid

(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid (PubChem CID 145417672) has the molecular formula C39H43F3N2O5 and a molecular weight of 676.78 g/mol. Its IUPAC name is (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid
PubChem CID145417672
Molecular FormulaC39H43F3N2O5
Molecular Weight676.78 g/mol
Exact Mass676.31
IUPAC Name(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid
SMILESCCC[C@@H](c1ccc(C=O)cc1)[C@H](C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1.CNCCC(=O)O
InChIInChI=1S/C35H34F3NO3.C4H9NO2/c1-5-6-31(26-9-7-25(21-40)8-10-26)33(28-13-17-30(18-14-28)42-35(36,37)38)34(41)39-29-15-11-27(12-16-29)32-23(3)19-22(2)20-24(32)4;1-5-3-2-4(6)7/h7-21,31,33H,5-6H2,1-4H3,(H,39,41);5H,2-3H2,1H3,(H,6,7)/t31-,33+;/m0./s1
InChIKeyDUJLMALRYIQLQB-DGOIJWGOSA-N
XLogP8.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid?
The IUPAC name of (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid (CID 145417672) is (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid.
What is the SMILES notation for (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid?
The canonical SMILES for (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid is CCC[C@@H](c1ccc(C=O)cc1)[C@H](C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1.CNCCC(=O)O.
What is the InChIKey of (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid?
The InChIKey is DUJLMALRYIQLQB-DGOIJWGOSA-N. The full InChI is InChI=1S/C35H34F3NO3.C4H9NO2/c1-5-6-31(26-9-7-25(21-40)8-10-26)33(28-13-17-30(18-14-28)42-35(36,37)38)34(41)39-29-15-11-27(12-16-29)32-23(3)19-22(2)20-24(32)4;1-5-3-2-4(6)7/h7-21,31,33H,5-6H2,1-4H3,(H,39,41);5H,2-3H2,1H3,(H,6,7)/t31-,33+;/m0./s1.
What are the key properties of (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid?
(2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid has a molecular weight of 676.78 g/mol, XLogP of 8.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)phenyl]hexanamide;3-(methylamino)propanoic acid is sourced from PubChem (CID 145417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).