4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide

C31H21F10NO4 — CID 140515151

IUPAC4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2c(OC(F)(F)F)cccc2C(C)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H21F10NO4/c1-28(19-7-4-9-21(16-19)45-30(36,37)38,42-27(43)18-12-13-24(32)23(15-18)29(33,34)35)22-10-5-11-25(46-31(39,40)41)26(22)17-6-3-8-20(14-17)44-2/h3-16H,1-2H3,(H,42,43)
InChIKeyTZMQJQLQTDHTES-UHFFFAOYSA-N
MW661.49 g/mol
LogP9.01
Rot. Bonds8

About 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 140515151) has the molecular formula C31H21F10NO4 and a molecular weight of 661.49 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID140515151
Molecular FormulaC31H21F10NO4
Molecular Weight661.49 g/mol
Exact Mass661.13
IUPAC Name4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2c(OC(F)(F)F)cccc2C(C)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H21F10NO4/c1-28(19-7-4-9-21(16-19)45-30(36,37)38,42-27(43)18-12-13-24(32)23(15-18)29(33,34)35)22-10-5-11-25(46-31(39,40)41)26(22)17-6-3-8-20(14-17)44-2/h3-16H,1-2H3,(H,42,43)
InChIKeyTZMQJQLQTDHTES-UHFFFAOYSA-N
XLogP9.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.49
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-3-(difluoromethoxy)benzamide
CID 4030213
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
N-[2-(3,5-Dimethyl-phenyl)-1,1-dimethyl-2-oxo-ethyl]-3-methoxy-2-methyl-benzamide
CID 10065805
N-[2,3-dimethyl-1-(3-methylphenyl)-1-oxobutan-2-yl]-3-methoxy-2-methylbenzamide
CID 10360726
Benzamide, 3-methoxy-2-methyl-N-[1-(3-methylbenzoyl)cyclopentyl]-
CID 10405702
N-[1-(3,5-Dimethylbenzoyl)cyclohexyl]-2-ethyl-3-methoxybenzamide
CID 44298557
N-[4-(3,5-Dimethyl-benzoyl)-tetrahydro-pyran-4-yl]-3-methoxy-2-methyl-benzamide
CID 44298616
N-[1-(3,5-Dimethyl-benzoyl)-cycloheptyl]-3-methoxy-2-methyl-benzamide
CID 44298635
N-[1-(3,5-Dimethylbenzoyl)cyclobutyl]-3-methoxy-2-methylbenzamide
CID 44298640
N-[1-(3,5-Dimethylbenzoyl)cyclohexyl]-3-methoxy-2-methylbenzamide
CID 44299099
N-[1-(3,5-Dimethyl-benzoyl)-cyclopentyl]-3-methoxy-2-methyl-benzamide
CID 44299260
N-[1-(3,5-Dimethyl-benzoyl)-1-ethyl-propyl]-3-methoxy-2-methyl-benzamide
CID 44299261

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide (CID 140515151) is 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide is COc1cccc(-c2c(OC(F)(F)F)cccc2C(C)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TZMQJQLQTDHTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F10NO4/c1-28(19-7-4-9-21(16-19)45-30(36,37)38,42-27(43)18-12-13-24(32)23(15-18)29(33,34)35)22-10-5-11-25(46-31(39,40)41)26(22)17-6-3-8-20(14-17)44-2/h3-16H,1-2H3,(H,42,43).
What are the key properties of 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 661.49 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-(3-methoxyphenyl)-3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140515151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).