3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

C17H17F3N2O — CID 56850182

IUPAC3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-6-4-12(5-7-13)14-10-16(15(11-23)21-14)22-8-2-1-3-9-22/h4-7,10-11,21H,1-3,8-9H2
InChIKeyZVFLBMSWGWBVEK-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.50
Rot. Bonds3

About 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 56850182) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
PubChem CID56850182
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)cc1N1CCCCC1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-6-4-12(5-7-13)14-10-16(15(11-23)21-14)22-8-2-1-3-9-22/h4-7,10-11,21H,1-3,8-9H2
InChIKeyZVFLBMSWGWBVEK-UHFFFAOYSA-N
XLogP4.50
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde
CID 122476888
6-fluoro-5-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 166873267
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridin-4-amine
CID 110453003
2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyridin-4-one
CID 118832989
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-thiomorpholin-4-yl-4-(trifluoromethyl)benzaldehyde
CID 129183063

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde (CID 56850182) is 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde is O=Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)cc1N1CCCCC1.
What is the InChIKey of 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is ZVFLBMSWGWBVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)13-6-4-12(5-7-13)14-10-16(15(11-23)21-14)22-8-2-1-3-9-22/h4-7,10-11,21H,1-3,8-9H2.
What are the key properties of 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde?
3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 322.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 56850182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).