3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C21H17BrF7NO — CID 172617692

IUPAC3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C21H17BrF7NO/c22-16-9-12(4-6-15(16)21(27,28)29)11-2-1-3-13(8-11)19(31)30-18-7-5-14(10-17(18)23)20(24,25)26/h4-7,9-11,13H,1-3,8H2,(H,30,31)
InChIKeyOFWGQSQPPUSLNP-UHFFFAOYSA-N
MW512.26 g/mol
LogP7.54
Rot. Bonds3

About 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172617692) has the molecular formula C21H17BrF7NO and a molecular weight of 512.26 g/mol. Its IUPAC name is 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
PubChem CID172617692
Molecular FormulaC21H17BrF7NO
Molecular Weight512.26 g/mol
Exact Mass511.04
IUPAC Name3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C21H17BrF7NO/c22-16-9-12(4-6-15(16)21(27,28)29)11-2-1-3-13(8-11)19(31)30-18-7-5-14(10-17(18)23)20(24,25)26/h4-7,9-11,13H,1-3,8H2,(H,30,31)
InChIKeyOFWGQSQPPUSLNP-UHFFFAOYSA-N
XLogP7.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618678
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 172618058
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618282
3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617689
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 172617692) is 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(C(F)(F)F)c(Br)c2)C1.
What is the InChIKey of 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is OFWGQSQPPUSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF7NO/c22-16-9-12(4-6-15(16)21(27,28)29)11-2-1-3-13(8-11)19(31)30-18-7-5-14(10-17(18)23)20(24,25)26/h4-7,9-11,13H,1-3,8H2,(H,30,31).
What are the key properties of 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 512.26 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172617692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).