4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one

C30H29F2N7O4 — CID 11692809

IUPAC4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1
InChIInChI=1S/C30H29F2N7O4/c1-36(16-30(42,17-37-19-33-18-34-37)26-12-7-23(31)13-27(26)32)14-21-3-8-24(9-4-21)38-20-35-39(29(38)41)15-28(40)22-5-10-25(43-2)11-6-22/h3-13,18-20,42H,14-17H2,1-2H3
InChIKeyFQIHNCGXHSUDGV-UHFFFAOYSA-N
MW589.60 g/mol
LogP2.82
Rot. Bonds12

About 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 11692809) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID11692809
Molecular FormulaC30H29F2N7O4
Molecular Weight589.60 g/mol
Exact Mass589.22
IUPAC Name4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1
InChIInChI=1S/C30H29F2N7O4/c1-36(16-30(42,17-37-19-33-18-34-37)26-12-7-23(31)13-27(26)32)14-21-3-8-24(9-4-21)38-20-35-39(29(38)41)15-28(40)22-5-10-25(43-2)11-6-22/h3-13,18-20,42H,14-17H2,1-2H3
InChIKeyFQIHNCGXHSUDGV-UHFFFAOYSA-N
XLogP2.82
TPSA120.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one (CID 11692809) is 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one is COc1ccc(C(=O)Cn2ncn(-c3ccc(CN(C)CC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)c2=O)cc1.
What is the InChIKey of 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is FQIHNCGXHSUDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-36(16-30(42,17-37-19-33-18-34-37)26-12-7-23(31)13-27(26)32)14-21-3-8-24(9-4-21)38-20-35-39(29(38)41)15-28(40)22-5-10-25(43-2)11-6-22/h3-13,18-20,42H,14-17H2,1-2H3.
What are the key properties of 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one?
4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 589.60 g/mol, XLogP of 2.82, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 11692809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).