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

C20H21ClFN3O — CID 56668892

IUPAC[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H21ClFN3O/c21-16-5-6-17(18(22)12-16)19(15-2-1-7-23-13-15)24-8-10-25(11-9-24)20(26)14-3-4-14/h1-2,5-7,12-14,19H,3-4,8-11H2
InChIKeyHJHJRMWVMHSGCA-UHFFFAOYSA-N
MW373.86 g/mol
LogP3.52
Rot. Bonds4

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

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 56668892) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID56668892
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H21ClFN3O/c21-16-5-6-17(18(22)12-16)19(15-2-1-7-23-13-15)24-8-10-25(11-9-24)20(26)14-3-4-14/h1-2,5-7,12-14,19H,3-4,8-11H2
InChIKeyHJHJRMWVMHSGCA-UHFFFAOYSA-N
XLogP3.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-N-phenylpiperazine-1-carboxamide
CID 56672635
2-[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]pyrimidine
CID 56676128
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 100685665
4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 56658787
tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
1-[(3-methyl-4-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 4236669
N-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-1-(5-fluoropyrimidin-2-yl)piperidin-4-amine
CID 56658791
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea
CID 56676121
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5003314
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone (CID 56668892) is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is HJHJRMWVMHSGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c21-16-5-6-17(18(22)12-16)19(15-2-1-7-23-13-15)24-8-10-25(11-9-24)20(26)14-3-4-14/h1-2,5-7,12-14,19H,3-4,8-11H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 373.86 g/mol, XLogP of 3.52, 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]-cyclopropylmethanone is sourced from PubChem (CID 56668892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).