[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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Related Compounds

2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-[2-(1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 11327227
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
2-methylpropyl 4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 107355702
1-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-2-pentoxyethanone
CID 126799742
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11475555
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11419069
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 90791213
4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 107355690
ethane;2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-5-methylpyrimidine
CID 178161753
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182

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).