(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol

C30H31FN2O — CID 21280338

IUPAC(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol
SMILESOC(c1cccn1Cc1ccccc1-c1ccccc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31FN2O/c31-28-14-7-6-13-27(28)26-12-5-4-11-25(26)22-33-18-8-15-29(33)30(34)24-16-19-32(20-17-24)21-23-9-2-1-3-10-23/h1-15,18,24,30,34H,16-17,19-22H2
InChIKeyHNSWPWKILWYRHZ-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.29
Rot. Bonds7

About (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol

(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol (PubChem CID 21280338) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol
PubChem CID21280338
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC Name(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol
SMILESOC(c1cccn1Cc1ccccc1-c1ccccc1F)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31FN2O/c31-28-14-7-6-13-27(28)26-12-5-4-11-25(26)22-33-18-8-15-29(33)30(34)24-16-19-32(20-17-24)21-23-9-2-1-3-10-23/h1-15,18,24,30,34H,16-17,19-22H2
InChIKeyHNSWPWKILWYRHZ-UHFFFAOYSA-N
XLogP6.29
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3-fluorophenyl)-(1-benzylpiperidin-4-yl)methanol
CID 123901563
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
N-butan-2-yl-1-[[2-(2-fluorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 134799756
(1R)-2-amino-1-(1-benzylpiperidin-4-yl)ethanol
CID 96813761
2-[(1-benzylpiperidin-4-yl)amino]-1-(2,6-difluorophenyl)ethanol
CID 110896900
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
1-[(2-fluorophenyl)methyl]piperidin-4-ol
CID 10242192
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
1-(1-benzylpiperidin-4-yl)-2-phenoxyethanol
CID 59280139
2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550477

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol?
The IUPAC name of (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol (CID 21280338) is (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol.
What is the SMILES notation for (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol?
The canonical SMILES for (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol is OC(c1cccn1Cc1ccccc1-c1ccccc1F)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol?
The InChIKey is HNSWPWKILWYRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c31-28-14-7-6-13-27(28)26-12-5-4-11-25(26)22-33-18-8-15-29(33)30(34)24-16-19-32(20-17-24)21-23-9-2-1-3-10-23/h1-15,18,24,30,34H,16-17,19-22H2.
What are the key properties of (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol?
(1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol has a molecular weight of 454.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]pyrrol-2-yl]methanol is sourced from PubChem (CID 21280338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).