2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide

C22H22F2N4O3 — CID 69066871

IUPAC2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2ccccc2F)C1
InChIInChI=1S/C22H22F2N4O3/c23-17-7-5-16(6-8-17)12-28-13-18(11-25-28)26-22(29)27-9-10-30-19(14-27)15-31-21-4-2-1-3-20(21)24/h1-8,11,13,19H,9-10,12,14-15H2,(H,26,29)
InChIKeyBDPNBOYZMWXBJR-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.52
Rot. Bonds6

About 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide

2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide (PubChem CID 69066871) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide
PubChem CID69066871
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2ccccc2F)C1
InChIInChI=1S/C22H22F2N4O3/c23-17-7-5-16(6-8-17)12-28-13-18(11-25-28)26-22(29)27-9-10-30-19(14-27)15-31-21-4-2-1-3-20(21)24/h1-8,11,13,19H,9-10,12,14-15H2,(H,26,29)
InChIKeyBDPNBOYZMWXBJR-UHFFFAOYSA-N
XLogP3.52
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide?
The IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide (CID 69066871) is 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide?
The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2ccccc2F)C1.
What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide?
The InChIKey is BDPNBOYZMWXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-17-7-5-16(6-8-17)12-28-13-18(11-25-28)26-22(29)27-9-10-30-19(14-27)15-31-21-4-2-1-3-20(21)24/h1-8,11,13,19H,9-10,12,14-15H2,(H,26,29).
What are the key properties of 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide?
2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 69066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).