[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone

C23H27ClFN3O — CID 56662138

IUPAC[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H27ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h4,7-10,15-17,22H,1-3,5-6,11-14H2
InChIKeyZMCXGJDKSOQALT-UHFFFAOYSA-N
MW415.94 g/mol
LogP4.69
Rot. Bonds4

About [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone (PubChem CID 56662138) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone
PubChem CID56662138
Molecular FormulaC23H27ClFN3O
Molecular Weight415.94 g/mol
Exact Mass415.18
IUPAC Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H27ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h4,7-10,15-17,22H,1-3,5-6,11-14H2
InChIKeyZMCXGJDKSOQALT-UHFFFAOYSA-N
XLogP4.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone (CID 56662138) is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is ZMCXGJDKSOQALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h4,7-10,15-17,22H,1-3,5-6,11-14H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone?
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 415.94 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 56662138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).