1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C21H25ClFN3O — CID 56676125

IUPAC1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O/c1-21(2,3)20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeyPHURSCYDIHRUEG-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.15
Rot. Bonds3

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

1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 56676125) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID56676125
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H25ClFN3O/c1-21(2,3)20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3
InChIKeyPHURSCYDIHRUEG-UHFFFAOYSA-N
XLogP4.15
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 56676125) is 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PHURSCYDIHRUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-21(2,3)20(27)26-11-9-25(10-12-26)19(15-5-4-8-24-14-15)17-7-6-16(22)13-18(17)23/h4-8,13-14,19H,9-12H2,1-3H3.
What are the key properties of 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 389.90 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56676125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).