1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol

C30H35F2NO3 — CID 14407120

IUPAC1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H35F2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20-21,24,30,34H,3,14-19H2,1-2H3
InChIKeyGBYOBQKLPPSVDV-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.34
Rot. Bonds10

About 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol

1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol (PubChem CID 14407120) has the molecular formula C30H35F2NO3 and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
PubChem CID14407120
Molecular FormulaC30H35F2NO3
Molecular Weight495.61 g/mol
Exact Mass495.26
IUPAC Name1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
SMILESCOc1cc(C(C)O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H35F2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20-21,24,30,34H,3,14-19H2,1-2H3
InChIKeyGBYOBQKLPPSVDV-UHFFFAOYSA-N
XLogP6.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The IUPAC name of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol (CID 14407120) is 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The canonical SMILES for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol is COc1cc(C(C)O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
The InChIKey is GBYOBQKLPPSVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NO3/c1-21(34)25-8-13-28(29(20-25)35-2)36-19-3-16-33-17-14-24(15-18-33)30(22-4-9-26(31)10-5-22)23-6-11-27(32)12-7-23/h4-13,20-21,24,30,34H,3,14-19H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol?
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol has a molecular weight of 495.61 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol is sourced from PubChem (CID 14407120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).