[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H17ClF3NO — CID 173254979

IUPAC[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(Cc2ccccc2Cl)n(C)c1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3NO/c1-13-11-17(12-15-5-3-4-6-18(15)22)26(2)19(13)20(27)14-7-9-16(10-8-14)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyKPYZDBMYNYXORM-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.83
Rot. Bonds4

About [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 173254979) has the molecular formula C21H17ClF3NO and a molecular weight of 391.82 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID173254979
Molecular FormulaC21H17ClF3NO
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(Cc2ccccc2Cl)n(C)c1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17ClF3NO/c1-13-11-17(12-15-5-3-4-6-18(15)22)26(2)19(13)20(27)14-7-9-16(10-8-14)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyKPYZDBMYNYXORM-UHFFFAOYSA-N
XLogP5.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411901
2-[3-chloro-1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 21411978
(4-chloro-1-methylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 115809281
3-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 67724071
(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 57229861
(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 43337889
6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-2-(2-chloroethyl)pyridazin-3-one
CID 67722309
1-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]-1,3-diphenylurea
CID 67611339
CID 161391832
CID 161391832
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
N-[4-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]phenyl]-2-hydroxyethanesulfonamide
CID 70103781
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 66095873

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 173254979) is [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1cc(Cc2ccccc2Cl)n(C)c1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KPYZDBMYNYXORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO/c1-13-11-17(12-15-5-3-4-6-18(15)22)26(2)19(13)20(27)14-7-9-16(10-8-14)21(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 391.82 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methyl]-1,3-dimethylpyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 173254979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).