[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

C17H17ClFN3O — CID 86781778

IUPAC[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-15-11-13(1-2-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyDAVRFRPVYQKYRP-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.83
Rot. Bonds3

About [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 86781778) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID86781778
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H17ClFN3O/c18-15-11-13(1-2-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2
InChIKeyDAVRFRPVYQKYRP-UHFFFAOYSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 86781778) is [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is DAVRFRPVYQKYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c18-15-11-13(1-2-16(15)19)12-21-7-9-22(10-8-21)17(23)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2.
What are the key properties of [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 333.79 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86781778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).