1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C29H33FN2O3 — CID 15093865

IUPAC1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3
InChIKeyHNUBHTPNYJQGMQ-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.74
Rot. Bonds10

About 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 15093865) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID15093865
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3
InChIKeyHNUBHTPNYJQGMQ-UHFFFAOYSA-N
XLogP5.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 15093865) is 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccc(F)cc2)c2ccccn2)CC1.
What is the InChIKey of 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is HNUBHTPNYJQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-21(33)24-9-12-27(28(20-24)34-2)35-19-5-16-32-17-13-23(14-18-32)29(26-6-3-4-15-31-26)22-7-10-25(30)11-8-22/h3-4,6-12,15,20,23,29H,5,13-14,16-19H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 476.59 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 15093865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).