3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine

C21H27ClFN3O2 — CID 22248496

IUPAC3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1cnc(CN2CCC(OCc3ccccc3F)CC2)c(Cl)n1
InChIInChI=1S/C21H27ClFN3O2/c1-21(2,3)28-19-12-24-18(20(22)25-19)13-26-10-8-16(9-11-26)27-14-15-6-4-5-7-17(15)23/h4-7,12,16H,8-11,13-14H2,1-3H3
InChIKeyABNFJEDVCLAJRI-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.63
Rot. Bonds6

About 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine

3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine (PubChem CID 22248496) has the molecular formula C21H27ClFN3O2 and a molecular weight of 407.92 g/mol. Its IUPAC name is 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine.

Molecular Properties

Compound Name3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine
PubChem CID22248496
Molecular FormulaC21H27ClFN3O2
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC Name3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine
SMILESCC(C)(C)Oc1cnc(CN2CCC(OCc3ccccc3F)CC2)c(Cl)n1
InChIInChI=1S/C21H27ClFN3O2/c1-21(2,3)28-19-12-24-18(20(22)25-19)13-26-10-8-16(9-11-26)27-14-15-6-4-5-7-17(15)23/h4-7,12,16H,8-11,13-14H2,1-3H3
InChIKeyABNFJEDVCLAJRI-UHFFFAOYSA-N
XLogP4.63
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine?
The IUPAC name of 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine (CID 22248496) is 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine.
What is the SMILES notation for 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine?
The canonical SMILES for 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine is CC(C)(C)Oc1cnc(CN2CCC(OCc3ccccc3F)CC2)c(Cl)n1.
What is the InChIKey of 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine?
The InChIKey is ABNFJEDVCLAJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O2/c1-21(2,3)28-19-12-24-18(20(22)25-19)13-26-10-8-16(9-11-26)27-14-15-6-4-5-7-17(15)23/h4-7,12,16H,8-11,13-14H2,1-3H3.
What are the key properties of 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine?
3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine has a molecular weight of 407.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-[(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]pyrazine is sourced from PubChem (CID 22248496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).