4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine

C20H26F2N4O4 — CID 167962801

IUPAC4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine
SMILESCOc1ccc(Cn2c(C3CCCOC3)nnc2N2CCOCC2)cc1OC(F)F
InChIInChI=1S/C20H26F2N4O4/c1-27-16-5-4-14(11-17(16)30-19(21)22)12-26-18(15-3-2-8-29-13-15)23-24-20(26)25-6-9-28-10-7-25/h4-5,11,15,19H,2-3,6-10,12-13H2,1H3
InChIKeyMQQDQFZHTJZGIK-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.67
Rot. Bonds7

About 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine

4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 167962801) has the molecular formula C20H26F2N4O4 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine
PubChem CID167962801
Molecular FormulaC20H26F2N4O4
Molecular Weight424.45 g/mol
Exact Mass424.19
IUPAC Name4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine
SMILESCOc1ccc(Cn2c(C3CCCOC3)nnc2N2CCOCC2)cc1OC(F)F
InChIInChI=1S/C20H26F2N4O4/c1-27-16-5-4-14(11-17(16)30-19(21)22)12-26-18(15-3-2-8-29-13-15)23-24-20(26)25-6-9-28-10-7-25/h4-5,11,15,19H,2-3,6-10,12-13H2,1H3
InChIKeyMQQDQFZHTJZGIK-UHFFFAOYSA-N
XLogP2.67
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine (CID 167962801) is 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine is COc1ccc(Cn2c(C3CCCOC3)nnc2N2CCOCC2)cc1OC(F)F.
What is the InChIKey of 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is MQQDQFZHTJZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O4/c1-27-16-5-4-14(11-17(16)30-19(21)22)12-26-18(15-3-2-8-29-13-15)23-24-20(26)25-6-9-28-10-7-25/h4-5,11,15,19H,2-3,6-10,12-13H2,1H3.
What are the key properties of 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine?
4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 424.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-5-(oxan-3-yl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 167962801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).