4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

C17H15F2N3O — CID 126811571

IUPAC4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCCC(c3cc(F)ccc3F)C2)c[nH]1
InChIInChI=1S/C17H15F2N3O/c18-13-3-4-16(19)15(7-13)11-2-1-5-22(10-11)17(23)12-6-14(8-20)21-9-12/h3-4,6-7,9,11,21H,1-2,5,10H2
InChIKeyJVBKJKKQPXTNLM-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.18
Rot. Bonds2

About 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile

4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (PubChem CID 126811571) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
PubChem CID126811571
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCCC(c3cc(F)ccc3F)C2)c[nH]1
InChIInChI=1S/C17H15F2N3O/c18-13-3-4-16(19)15(7-13)11-2-1-5-22(10-11)17(23)12-6-14(8-20)21-9-12/h3-4,6-7,9,11,21H,1-2,5,10H2
InChIKeyJVBKJKKQPXTNLM-UHFFFAOYSA-N
XLogP3.18
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3S)-3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 125142966
4-[(3S)-3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 99833065
4-(4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carbonyl)-1H-pyrrole-2-carbonitrile
CID 154841612
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(3S)-3-(2,5-difluorophenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)piperidine-1-carboxamide
CID 124736316
4-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 100675776
4-[(3S)-3-methyl-3-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 124615496
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
4-[(4R)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 129474241
(3S)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 68704612
3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide
CID 134367809
[3-(5-chloro-1H-indol-2-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113088826

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile (CID 126811571) is 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(C(=O)N2CCCC(c3cc(F)ccc3F)C2)c[nH]1.
What is the InChIKey of 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is JVBKJKKQPXTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O/c18-13-3-4-16(19)15(7-13)11-2-1-5-22(10-11)17(23)12-6-14(8-20)21-9-12/h3-4,6-7,9,11,21H,1-2,5,10H2.
What are the key properties of 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile?
4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 315.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 126811571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).