N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C40H36F3N3O4 — CID 91053086

IUPACN-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(CCC(=O)NC(C(=O)NCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C40H36F3N3O4/c1-26-24-28(14-22-35(26)45-38(48)34-11-7-6-10-33(34)29-16-18-31(19-17-29)40(41,42)43)25-44-39(49)37(30-8-4-3-5-9-30)46-36(47)23-15-27-12-20-32(50-2)21-13-27/h3-14,16-22,24,37H,15,23,25H2,1-2H3,(H,44,49)(H,45,48)(H,46,47)
InChIKeyASZXXFVQDSIRFM-UHFFFAOYSA-N
MW679.74 g/mol
LogP8.05
Rot. Bonds12

About N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 91053086) has the molecular formula C40H36F3N3O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID91053086
Molecular FormulaC40H36F3N3O4
Molecular Weight679.74 g/mol
Exact Mass679.27
IUPAC NameN-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(CCC(=O)NC(C(=O)NCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C40H36F3N3O4/c1-26-24-28(14-22-35(26)45-38(48)34-11-7-6-10-33(34)29-16-18-31(19-17-29)40(41,42)43)25-44-39(49)37(30-8-4-3-5-9-30)46-36(47)23-15-27-12-20-32(50-2)21-13-27/h3-14,16-22,24,37H,15,23,25H2,1-2H3,(H,44,49)(H,45,48)(H,46,47)
InChIKeyASZXXFVQDSIRFM-UHFFFAOYSA-N
XLogP8.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
Arylaminoethyl amide, 5k
CID 23648321
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(naphthalen-2-yl)propanamide
CID 23648328
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(4-phenylphenyl)propanamide
CID 23648330
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenylphenyl)formamido]propanamide
CID 23648334
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 23648331
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-(naphthalen-2-ylformamido)propanamide
CID 23648332
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]naphthalene-2-carboxamide
CID 9094886
n-[2-(n,n-Dimethylamino)methyl-6-tetralinyl]-(4'-methoxybiphenyl-4-yl)carboxamide
CID 9844702

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 91053086) is N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(CCC(=O)NC(C(=O)NCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ASZXXFVQDSIRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N3O4/c1-26-24-28(14-22-35(26)45-38(48)34-11-7-6-10-33(34)29-16-18-31(19-17-29)40(41,42)43)25-44-39(49)37(30-8-4-3-5-9-30)46-36(47)23-15-27-12-20-32(50-2)21-13-27/h3-14,16-22,24,37H,15,23,25H2,1-2H3,(H,44,49)(H,45,48)(H,46,47).
What are the key properties of N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 679.74 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-[3-(4-methoxyphenyl)propanoylamino]-2-phenylacetyl]amino]methyl]-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91053086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).