[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone

C26H23Cl3N2O — CID 52946472

IUPAC[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl3N2O/c27-19-8-4-17(5-9-19)21-16-22(21)26(32)18-6-10-20(11-7-18)30-12-14-31(15-13-30)24-3-1-2-23(28)25(24)29/h1-11,21-22H,12-16H2
InChIKeyTXDQQWWARAYITN-UHFFFAOYSA-N
MW485.84 g/mol
LogP6.96
Rot. Bonds5

About [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone

[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone (PubChem CID 52946472) has the molecular formula C26H23Cl3N2O and a molecular weight of 485.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone
PubChem CID52946472
Molecular FormulaC26H23Cl3N2O
Molecular Weight485.84 g/mol
Exact Mass484.09
IUPAC Name[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone
SMILESO=C(c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C26H23Cl3N2O/c27-19-8-4-17(5-9-19)21-16-22(21)26(32)18-6-10-20(11-7-18)30-12-14-31(15-13-30)24-3-1-2-23(28)25(24)29/h1-11,21-22H,12-16H2
InChIKeyTXDQQWWARAYITN-UHFFFAOYSA-N
XLogP6.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.84
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone?
The IUPAC name of [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone (CID 52946472) is [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone is O=C(c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)C1CC1c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone?
The InChIKey is TXDQQWWARAYITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N2O/c27-19-8-4-17(5-9-19)21-16-22(21)26(32)18-6-10-20(11-7-18)30-12-14-31(15-13-30)24-3-1-2-23(28)25(24)29/h1-11,21-22H,12-16H2.
What are the key properties of [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone?
[2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone has a molecular weight of 485.84 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)cyclopropyl]-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 52946472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).