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

C35H49ClFN3O — CID 67752337

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCCc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C35H49ClFN3O/c1-3-27-12-13-29(24-28(27)4-2)35(17-23-38-21-14-30(15-22-38)39-18-6-5-7-19-39)16-9-20-40(26-35)34(41)25-31-32(36)10-8-11-33(31)37/h8,10-13,24,30H,3-7,9,14-23,25-26H2,1-2H3/t35-/m1/s1
InChIKeyUEBAXRVCJLAMGG-PGUFJCEWSA-N
MW582.25 g/mol
LogP7.05
Rot. Bonds9

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

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 67752337) has the molecular formula C35H49ClFN3O and a molecular weight of 582.25 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID67752337
Molecular FormulaC35H49ClFN3O
Molecular Weight582.25 g/mol
Exact Mass581.35
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
SMILESCCc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC
InChIInChI=1S/C35H49ClFN3O/c1-3-27-12-13-29(24-28(27)4-2)35(17-23-38-21-14-30(15-22-38)39-18-6-5-7-19-39)16-9-20-40(26-35)34(41)25-31-32(36)10-8-11-33(31)37/h8,10-13,24,30H,3-7,9,14-23,25-26H2,1-2H3/t35-/m1/s1
InChIKeyUEBAXRVCJLAMGG-PGUFJCEWSA-N
XLogP7.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.25
LogP ≤ 57.05
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-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone (CID 67752337) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-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-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone is CCc1ccc([C@@]2(CCN3CCC(N4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1CC.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is UEBAXRVCJLAMGG-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H49ClFN3O/c1-3-27-12-13-29(24-28(27)4-2)35(17-23-38-21-14-30(15-22-38)39-18-6-5-7-19-39)16-9-20-40(26-35)34(41)25-31-32(36)10-8-11-33(31)37/h8,10-13,24,30H,3-7,9,14-23,25-26H2,1-2H3/t35-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 582.25 g/mol, XLogP of 7.05, 9 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-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 67752337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).