3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C25H29F3N4O4 — CID 135452903

IUPAC3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Oc1cc(C(C)OC2OCCN(Cc3n[nH]c(=O)[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O4/c1-15(2)35-20-12-18(11-19(13-20)25(26,27)28)16(3)36-23-22(17-7-5-4-6-8-17)32(9-10-34-23)14-21-29-24(33)31-30-21/h4-8,11-13,15-16,22-23H,9-10,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyCJQKPFIVERHIFM-UHFFFAOYSA-N
MW506.53 g/mol
LogP4.58
Rot. Bonds8

About 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135452903) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135452903
Molecular FormulaC25H29F3N4O4
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)Oc1cc(C(C)OC2OCCN(Cc3n[nH]c(=O)[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O4/c1-15(2)35-20-12-18(11-19(13-20)25(26,27)28)16(3)36-23-22(17-7-5-4-6-8-17)32(9-10-34-23)14-21-29-24(33)31-30-21/h4-8,11-13,15-16,22-23H,9-10,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyCJQKPFIVERHIFM-UHFFFAOYSA-N
XLogP4.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135452903) is 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)Oc1cc(C(C)OC2OCCN(Cc3n[nH]c(=O)[nH]3)C2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CJQKPFIVERHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-15(2)35-20-12-18(11-19(13-20)25(26,27)28)16(3)36-23-22(17-7-5-4-6-8-17)32(9-10-34-23)14-21-29-24(33)31-30-21/h4-8,11-13,15-16,22-23H,9-10,14H2,1-3H3,(H2,29,30,31,33).
What are the key properties of 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 506.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).