2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile

C25H22F3N3O — CID 42749040

IUPAC2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-7-4-8-22(16-21)31-14-11-20(17-29)23(31)24(32)30-12-9-19(10-13-30)15-18-5-2-1-3-6-18/h1-8,11,14,16,19H,9-10,12-13,15H2
InChIKeyJAYDOJKNUANADS-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.46
Rot. Bonds4

About 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile

2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile (PubChem CID 42749040) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
PubChem CID42749040
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
SMILESN#Cc1ccn(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)21-7-4-8-22(16-21)31-14-11-20(17-29)23(31)24(32)30-12-9-19(10-13-30)15-18-5-2-1-3-6-18/h1-8,11,14,16,19H,9-10,12-13,15H2
InChIKeyJAYDOJKNUANADS-UHFFFAOYSA-N
XLogP5.46
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108838035
3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 3454281
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
2-(4-benzylpiperidine-1-carbonyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077340
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
(4-benzylpiperidin-1-yl)-(1-pyridin-4-ylindol-5-yl)methanone
CID 66892033
(2,6-dichlorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
CID 24720417
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 51343487
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
3-(4-benzylpiperidine-1-carbonyl)-1-ethyl-6-(trifluoromethyl)quinolin-4-one
CID 30133681

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile (CID 42749040) is 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile is N#Cc1ccn(-c2cccc(C(F)(F)F)c2)c1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile?
The InChIKey is JAYDOJKNUANADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)21-7-4-8-22(16-21)31-14-11-20(17-29)23(31)24(32)30-12-9-19(10-13-30)15-18-5-2-1-3-6-18/h1-8,11,14,16,19H,9-10,12-13,15H2.
What are the key properties of 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile?
2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile has a molecular weight of 437.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 42749040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).