N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C30H25F3N2O4 — CID 70144762

IUPACN-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1OC
InChIInChI=1S/C30H25F3N2O4/c1-38-26-15-10-19(16-27(26)39-2)18-34-28(36)21-6-5-7-23(17-21)35-29(37)25-9-4-3-8-24(25)20-11-13-22(14-12-20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyVJOLIQRQQWQLDS-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.57
Rot. Bonds8

About N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 70144762) has the molecular formula C30H25F3N2O4 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID70144762
Molecular FormulaC30H25F3N2O4
Molecular Weight534.53 g/mol
Exact Mass534.18
IUPAC NameN-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1OC
InChIInChI=1S/C30H25F3N2O4/c1-38-26-15-10-19(16-27(26)39-2)18-34-28(36)21-6-5-7-23(17-21)35-29(37)25-9-4-3-8-24(25)20-11-13-22(14-12-20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyVJOLIQRQQWQLDS-UHFFFAOYSA-N
XLogP6.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
CID 70144080
N-[3-[[4-[(4-methylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70145257
N-[3-[[4-(phenylsulfamoyl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144706
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70142839
N-[[4-(4-methylphenyl)phenyl]methyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 12051304
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
3-(carbamoylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 9470765
4-methoxy-N,N-dimethyl-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 60537647
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 70144762) is N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1OC.
What is the InChIKey of N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VJOLIQRQQWQLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4/c1-38-26-15-10-19(16-27(26)39-2)18-34-28(36)21-6-5-7-23(17-21)35-29(37)25-9-4-3-8-24(25)20-11-13-22(14-12-20)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 534.53 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70144762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).