[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol

C27H31FN2O — CID 53464118

IUPAC[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(CCCNc2ccccc2F)CC1
InChIInChI=1S/C27H31FN2O/c28-25-14-7-8-15-26(25)29-18-9-19-30-20-16-24(17-21-30)27(31,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,29,31H,9,16-21H2
InChIKeyWMJQNFGXIBBZRJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.28
Rot. Bonds8

About [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol

[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol (PubChem CID 53464118) has the molecular formula C27H31FN2O and a molecular weight of 418.56 g/mol. Its IUPAC name is [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol
PubChem CID53464118
Molecular FormulaC27H31FN2O
Molecular Weight418.56 g/mol
Exact Mass418.24
IUPAC Name[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C1CCN(CCCNc2ccccc2F)CC1
InChIInChI=1S/C27H31FN2O/c28-25-14-7-8-15-26(25)29-18-9-19-30-20-16-24(17-21-30)27(31,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,29,31H,9,16-21H2
InChIKeyWMJQNFGXIBBZRJ-UHFFFAOYSA-N
XLogP5.28
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol?
The IUPAC name of [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol (CID 53464118) is [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)C1CCN(CCCNc2ccccc2F)CC1.
What is the InChIKey of [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol?
The InChIKey is WMJQNFGXIBBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O/c28-25-14-7-8-15-26(25)29-18-9-19-30-20-16-24(17-21-30)27(31,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,24,29,31H,9,16-21H2.
What are the key properties of [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol?
[1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol has a molecular weight of 418.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-fluoroanilino)propyl]piperidin-4-yl]-diphenylmethanol is sourced from PubChem (CID 53464118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).