N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

C29H30F3N3O4 — CID 123982526

IUPACN-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCOc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2C)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H30F3N3O4/c1-17-6-10-20(11-7-17)34-26(37)23-15-21(12-13-24(23)39-5)35-25(36)22-14-19(9-8-18(22)2)16-33-27(38)28(3,4)29(30,31)32/h6-15H,16H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyYDKCIPUYEYTCOF-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.02
Rot. Bonds8

About N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide

N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide (PubChem CID 123982526) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
PubChem CID123982526
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC NameN-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
SMILESCOc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2C)cc1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H30F3N3O4/c1-17-6-10-20(11-7-17)34-26(37)23-15-21(12-13-24(23)39-5)35-25(36)22-14-19(9-8-18(22)2)16-33-27(38)28(3,4)29(30,31)32/h6-15H,16H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyYDKCIPUYEYTCOF-UHFFFAOYSA-N
XLogP6.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-N-(4-methoxyphenyl)-2-naphthamide
CID 684458
Tyrosine kinase-IN-4
CID 5329914
Arylaminoethyl amide, 5k
CID 23648321
N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964196
2-methoxy-N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964974
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-methoxybenzamide
CID 145965187
2-methoxy-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145976599
(4bS,8aR)-6-cyano-3-methoxy-4b,8,8-trimethyl-7-oxo-N-[4-(trifluoromethoxy)phenyl]-9,10-dihydro-8aH-phenanthrene-2-carboxamide
CID 145986775
3-methoxy-N-(4-methoxyphenyl)-2-naphthamide
CID 790574
2-Methoxy-5-[[4-(3-methyl-4-oxophthalazin-1-yl)benzoyl]amino]benzamide
CID 1292688
2-methoxy-N-methyl-5-{[3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanoyl]amino}benzamide
CID 1887616
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The IUPAC name of N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide (CID 123982526) is N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is COc1ccc(NC(=O)c2cc(CNC(=O)C(C)(C)C(F)(F)F)ccc2C)cc1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
The InChIKey is YDKCIPUYEYTCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-17-6-10-20(11-7-17)34-26(37)23-15-21(12-13-24(23)39-5)35-25(36)22-14-19(9-8-18(22)2)16-33-27(38)28(3,4)29(30,31)32/h6-15H,16H2,1-5H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide?
N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide has a molecular weight of 541.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[(4-methylphenyl)carbamoyl]phenyl]-2-methyl-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide is sourced from PubChem (CID 123982526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).