1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

C35H39F2N5O3 — CID 46879508

IUPAC1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5cccc(F)c5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H39F2N5O3/c1-24(43)39-12-8-25(9-13-39)34(44)41-14-10-31(11-15-41)40-16-18-42(19-17-40)35(45)28-22-32(26-4-2-6-29(36)20-26)38-33(23-28)27-5-3-7-30(37)21-27/h2-7,20-23,25,31H,8-19H2,1H3
InChIKeyYJXBRCUJWFMAEL-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.70
Rot. Bonds5

About 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 46879508) has the molecular formula C35H39F2N5O3 and a molecular weight of 615.73 g/mol. Its IUPAC name is 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID46879508
Molecular FormulaC35H39F2N5O3
Molecular Weight615.73 g/mol
Exact Mass615.30
IUPAC Name1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5cccc(F)c5)c4)CC3)CC2)CC1
InChIInChI=1S/C35H39F2N5O3/c1-24(43)39-12-8-25(9-13-39)34(44)41-14-10-31(11-15-41)40-16-18-42(19-17-40)35(45)28-22-32(26-4-2-6-29(36)20-26)38-33(23-28)27-5-3-7-30(37)21-27/h2-7,20-23,25,31H,8-19H2,1H3
InChIKeyYJXBRCUJWFMAEL-UHFFFAOYSA-N
XLogP4.70
TPSA77.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone (CID 46879508) is 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CCC(N3CCN(C(=O)c4cc(-c5cccc(F)c5)nc(-c5cccc(F)c5)c4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is YJXBRCUJWFMAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N5O3/c1-24(43)39-12-8-25(9-13-39)34(44)41-14-10-31(11-15-41)40-16-18-42(19-17-40)35(45)28-22-32(26-4-2-6-29(36)20-26)38-33(23-28)27-5-3-7-30(37)21-27/h2-7,20-23,25,31H,8-19H2,1H3.
What are the key properties of 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 615.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2,6-bis(3-fluorophenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46879508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).