phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

C23H22ClN3O2 — CID 56669061

IUPACphenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H22ClN3O2/c24-20-10-8-18(9-11-20)22(19-5-4-12-25-17-19)26-13-15-27(16-14-26)23(28)29-21-6-2-1-3-7-21/h1-12,17,22H,13-16H2
InChIKeyQLZGCBZCSBIMKD-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.64
Rot. Bonds4

About phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate

phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56669061) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56669061
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Namephenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H22ClN3O2/c24-20-10-8-18(9-11-20)22(19-5-4-12-25-17-19)26-13-15-27(16-14-26)23(28)29-21-6-2-1-3-7-21/h1-12,17,22H,13-16H2
InChIKeyQLZGCBZCSBIMKD-UHFFFAOYSA-N
XLogP4.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Pyridin-3-yl)phenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 9880257
4-(Pyridin-4-yl)phenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate
CID 10268119
Pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10550827
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10598920
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53239457
(4-fluorophenyl) N-[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 53246505
Phenyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3240770
Phenyl N-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}carbamate
CID 3242548
phenyl N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]carbamate
CID 3243390
Biphenyl-3-yl 4-(3-chloropyridin-2-yl)piperazine-1-carboxylate
CID 46879880

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56669061) is phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is QLZGCBZCSBIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-10-8-18(9-11-20)22(19-5-4-12-25-17-19)26-13-15-27(16-14-26)23(28)29-21-6-2-1-3-7-21/h1-12,17,22H,13-16H2.
What are the key properties of phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56669061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).