1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol

C20H27FN2O — CID 14391478

IUPAC1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol
SMILESCCCCN1CCC(O)(c2cccn2Cc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O/c1-2-3-12-22-14-10-20(24,11-15-22)19-9-6-13-23(19)16-17-7-4-5-8-18(17)21/h4-9,13,24H,2-3,10-12,14-16H2,1H3
InChIKeyQCVHTFUQBULWMN-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.76
Rot. Bonds6

About 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol

1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol (PubChem CID 14391478) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol
PubChem CID14391478
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol
SMILESCCCCN1CCC(O)(c2cccn2Cc2ccccc2F)CC1
InChIInChI=1S/C20H27FN2O/c1-2-3-12-22-14-10-20(24,11-15-22)19-9-6-13-23(19)16-17-7-4-5-8-18(17)21/h4-9,13,24H,2-3,10-12,14-16H2,1H3
InChIKeyQCVHTFUQBULWMN-UHFFFAOYSA-N
XLogP3.76
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol?
The IUPAC name of 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol (CID 14391478) is 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol?
The canonical SMILES for 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol is CCCCN1CCC(O)(c2cccn2Cc2ccccc2F)CC1.
What is the InChIKey of 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol?
The InChIKey is QCVHTFUQBULWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-2-3-12-22-14-10-20(24,11-15-22)19-9-6-13-23(19)16-17-7-4-5-8-18(17)21/h4-9,13,24H,2-3,10-12,14-16H2,1H3.
What are the key properties of 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol?
1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol has a molecular weight of 330.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]piperidin-4-ol is sourced from PubChem (CID 14391478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).