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

C23H21ClFN3O2 — CID 56665859

IUPACphenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H21ClFN3O2/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)27-11-13-28(14-12-27)23(29)30-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2
InChIKeyDLRBXZGGFGMISO-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.78
Rot. Bonds4

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

phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (PubChem CID 56665859) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
PubChem CID56665859
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Namephenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H21ClFN3O2/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)27-11-13-28(14-12-27)23(29)30-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2
InChIKeyDLRBXZGGFGMISO-UHFFFAOYSA-N
XLogP4.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate (CID 56665859) is phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
The InChIKey is DLRBXZGGFGMISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c24-18-8-9-20(21(25)15-18)22(17-5-4-10-26-16-17)27-11-13-28(14-12-27)23(29)30-19-6-2-1-3-7-19/h1-10,15-16,22H,11-14H2.
What are the key properties of phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate?
phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate has a molecular weight of 425.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56665859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).