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

C19H21F3N2O — CID 46674111

IUPAC[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H21F3N2O/c1-13-5-6-14(2)24(13)17-9-7-15(8-10-17)18(25)23-11-3-4-16(12-23)19(20,21)22/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeyYUDNSCCLRAGUSF-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.51
Rot. Bonds2

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

[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 46674111) has the molecular formula C19H21F3N2O and a molecular weight of 350.38 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID46674111
Molecular FormulaC19H21F3N2O
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H21F3N2O/c1-13-5-6-14(2)24(13)17-9-7-15(8-10-17)18(25)23-11-3-4-16(12-23)19(20,21)22/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeyYUDNSCCLRAGUSF-UHFFFAOYSA-N
XLogP4.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459096
N-(4-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283116
N-(2-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283130
N-[(2S)-butan-2-yl]-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442273
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 46674111) is [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is Cc1ccc(C)n1-c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1.
What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is YUDNSCCLRAGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O/c1-13-5-6-14(2)24(13)17-9-7-15(8-10-17)18(25)23-11-3-4-16(12-23)19(20,21)22/h5-10,16H,3-4,11-12H2,1-2H3.
What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 350.38 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylpyrrol-1-yl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46674111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).