1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone

C32H37F2NO3 — CID 14407136

IUPAC1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3
InChIKeyNGEMVDRQVLOEJW-UHFFFAOYSA-N
MW521.65 g/mol
LogP7.27
Rot. Bonds12

About 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone

1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407136) has the molecular formula C32H37F2NO3 and a molecular weight of 521.65 g/mol. Its IUPAC name is 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone
PubChem CID14407136
Molecular FormulaC32H37F2NO3
Molecular Weight521.65 g/mol
Exact Mass521.27
IUPAC Name1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3
InChIKeyNGEMVDRQVLOEJW-UHFFFAOYSA-N
XLogP7.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone (CID 14407136) is 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone?
The InChIKey is NGEMVDRQVLOEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO3/c1-23(36)27-10-15-30(31(22-27)37-2)38-21-5-3-4-18-35-19-16-26(17-20-35)32(24-6-11-28(33)12-7-24)25-8-13-29(34)14-9-25/h6-15,22,26,32H,3-5,16-21H2,1-2H3.
What are the key properties of 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone?
1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone has a molecular weight of 521.65 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]pentoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).