5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid

C25H23BrF3NO3 — CID 166419694

IUPAC5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(CC2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C25H23BrF3NO3/c26-18-11-12-22(33-25(27,28)29)19(13-18)21-14-20(24(31)32)23(17-9-5-2-6-10-17)30(21)15-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,31,32)
InChIKeyNHZLRQINEUBYDA-UHFFFAOYSA-N
MW522.36 g/mol
LogP7.76
Rot. Bonds6

About 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid

5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid (PubChem CID 166419694) has the molecular formula C25H23BrF3NO3 and a molecular weight of 522.36 g/mol. Its IUPAC name is 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid
PubChem CID166419694
Molecular FormulaC25H23BrF3NO3
Molecular Weight522.36 g/mol
Exact Mass521.08
IUPAC Name5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(CC2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C25H23BrF3NO3/c26-18-11-12-22(33-25(27,28)29)19(13-18)21-14-20(24(31)32)23(17-9-5-2-6-10-17)30(21)15-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,31,32)
InChIKeyNHZLRQINEUBYDA-UHFFFAOYSA-N
XLogP7.76
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 160803106
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CID 16665572
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
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5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
8-bromo-1-(cyclohexylmethyl)-5-hydroxy-2-oxo-3-phenyl-1,7-naphthyridine-6-carboxylic acid
CID 141445770
1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 172654697
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
1-(cyclohexylmethyl)-2-phenyl-4,5,6,7-tetrahydroindole
CID 146160786
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride
CID 162460031

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid (CID 166419694) is 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid is O=C(O)c1cc(-c2cc(Br)ccc2OC(F)(F)F)n(CC2CCCCC2)c1-c1ccccc1.
What is the InChIKey of 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid?
The InChIKey is NHZLRQINEUBYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF3NO3/c26-18-11-12-22(33-25(27,28)29)19(13-18)21-14-20(24(31)32)23(17-9-5-2-6-10-17)30(21)15-16-7-3-1-4-8-16/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,31,32).
What are the key properties of 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid?
5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid has a molecular weight of 522.36 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 166419694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).