5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

C38H31ClF3N7O4 — CID 178143869

IUPAC5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCCn1cncc1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nnc1-c1cc(OCc2ccc(OC)cc2)no1
InChIInChI=1S/C38H31ClF3N7O4/c1-3-48-22-43-18-27(48)19-49-35(45-46-38(49)34-17-37(47-53-34)51-20-23-7-11-28(50-2)12-8-23)14-25-13-32(42)29(16-31(25)41)33-5-4-6-36(44-33)52-21-24-9-10-26(39)15-30(24)40/h4-13,15-18,22H,3,14,19-21H2,1-2H3
InChIKeyOOPGRJSXRRIUAD-UHFFFAOYSA-N
MW742.16 g/mol
LogP8.09
Rot. Bonds14

About 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143869) has the molecular formula C38H31ClF3N7O4 and a molecular weight of 742.16 g/mol. Its IUPAC name is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
PubChem CID178143869
Molecular FormulaC38H31ClF3N7O4
Molecular Weight742.16 g/mol
Exact Mass741.21
IUPAC Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCCn1cncc1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nnc1-c1cc(OCc2ccc(OC)cc2)no1
InChIInChI=1S/C38H31ClF3N7O4/c1-3-48-22-43-18-27(48)19-49-35(45-46-38(49)34-17-37(47-53-34)51-20-23-7-11-28(50-2)12-8-23)14-25-13-32(42)29(16-31(25)41)33-5-4-6-36(44-33)52-21-24-9-10-26(39)15-30(24)40/h4-13,15-18,22H,3,14,19-21H2,1-2H3
InChIKeyOOPGRJSXRRIUAD-UHFFFAOYSA-N
XLogP8.09
TPSA115.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.16
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The IUPAC name of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143869) is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.
What is the SMILES notation for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The canonical SMILES for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is CCn1cncc1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nnc1-c1cc(OCc2ccc(OC)cc2)no1.
What is the InChIKey of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The InChIKey is OOPGRJSXRRIUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31ClF3N7O4/c1-3-48-22-43-18-27(48)19-49-35(45-46-38(49)34-17-37(47-53-34)51-20-23-7-11-28(50-2)12-8-23)14-25-13-32(42)29(16-31(25)41)33-5-4-6-36(44-33)52-21-24-9-10-26(39)15-30(24)40/h4-13,15-18,22H,3,14,19-21H2,1-2H3.
What are the key properties of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 742.16 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[(3-ethylimidazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).