[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

C23H23FN4O2 — CID 11429659

IUPAC[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccnc(Cc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cc2)c1
InChIInChI=1S/C23H23FN4O2/c1-17-8-9-25-20(14-17)15-18-2-5-21(6-3-18)30-23(29)28-12-10-27(11-13-28)22-7-4-19(24)16-26-22/h2-9,14,16H,10-13,15H2,1H3
InChIKeyZGEVJTDDIAPEDA-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.84
Rot. Bonds4

About [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate

[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11429659) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11429659
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1ccnc(Cc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cc2)c1
InChIInChI=1S/C23H23FN4O2/c1-17-8-9-25-20(14-17)15-18-2-5-21(6-3-18)30-23(29)28-12-10-27(11-13-28)22-7-4-19(24)16-26-22/h2-9,14,16H,10-13,15H2,1H3
InChIKeyZGEVJTDDIAPEDA-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate (CID 11429659) is [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is Cc1ccnc(Cc2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cc2)c1.
What is the InChIKey of [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is ZGEVJTDDIAPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-17-8-9-25-20(14-17)15-18-2-5-21(6-3-18)30-23(29)28-12-10-27(11-13-28)22-7-4-19(24)16-26-22/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate?
[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11429659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).