benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

C24H23ClFN3O2 — CID 56669166

IUPACbenzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H23ClFN3O2/c25-20-8-9-21(22(26)15-20)23(19-7-4-10-27-16-19)28-11-13-29(14-12-28)24(30)31-17-18-5-2-1-3-6-18/h1-10,15-16,23H,11-14,17H2
InChIKeyIRKJDSRSACUILA-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.92
Rot. Bonds5

About benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56669166) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56669166
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Namebenzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C24H23ClFN3O2/c25-20-8-9-21(22(26)15-20)23(19-7-4-10-27-16-19)28-11-13-29(14-12-28)24(30)31-17-18-5-2-1-3-6-18/h1-10,15-16,23H,11-14,17H2
InChIKeyIRKJDSRSACUILA-UHFFFAOYSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3242494
Benzyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3244936
Phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665859
Phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669061
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669167
(4-Benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
CID 57403938
Benzyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3241182
Benzyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
CID 18337326
Ethyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56658655
Benzyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56662440
Ethyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665863
Benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669063

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56669166) is benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is IRKJDSRSACUILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c25-20-8-9-21(22(26)15-20)23(19-7-4-10-27-16-19)28-11-13-29(14-12-28)24(30)31-17-18-5-2-1-3-6-18/h1-10,15-16,23H,11-14,17H2.
What are the key properties of benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 439.92 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).