2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone

C31H39ClF3N3O — CID 67752581

IUPAC2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H39ClF3N3O/c32-26-6-4-7-27(33)25(26)21-30(39)38-16-5-12-31(22-38,23-8-9-28(34)29(35)20-23)13-19-36-17-10-24(11-18-36)37-14-2-1-3-15-37/h4,6-9,20,24H,1-3,5,10-19,21-22H2
InChIKeyHGIMHQQJZJIPAQ-UHFFFAOYSA-N
MW562.12 g/mol
LogP6.20
Rot. Bonds7

About 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 67752581) has the molecular formula C31H39ClF3N3O and a molecular weight of 562.12 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID67752581
Molecular FormulaC31H39ClF3N3O
Molecular Weight562.12 g/mol
Exact Mass561.27
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H39ClF3N3O/c32-26-6-4-7-27(33)25(26)21-30(39)38-16-5-12-31(22-38,23-8-9-28(34)29(35)20-23)13-19-36-17-10-24(11-18-36)37-14-2-1-3-15-37/h4,6-9,20,24H,1-3,5,10-19,21-22H2
InChIKeyHGIMHQQJZJIPAQ-UHFFFAOYSA-N
XLogP6.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone (CID 67752581) is 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCCC(CCN2CCC(N3CCCCC3)CC2)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is HGIMHQQJZJIPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF3N3O/c32-26-6-4-7-27(33)25(26)21-30(39)38-16-5-12-31(22-38,23-8-9-28(34)29(35)20-23)13-19-36-17-10-24(11-18-36)37-14-2-1-3-15-37/h4,6-9,20,24H,1-3,5,10-19,21-22H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 562.12 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67752581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).