1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol

C42H42F8N10O3 — CID 164975563

About 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol

1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 164975563) has the molecular formula C42H42F8N10O3 and a molecular weight of 886.85 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• PubChem CID: 164975563
• Molecular Formula: C42H42F8N10O3
• Molecular Weight: 886.85 g/mol
• Exact Mass: 886.33
• IUPAC Name: 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
• SMILES: CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)O)nn1.CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1
• InChI: InChI=1S/C25H25F4N5O2.C17H17F4N5O/c1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17;1-3-25-9-12(22-24-25)7-13-8-16(17(19,20)21)23-26(13)15-5-4-11(18)6-14(15)10(2)27/h5-11,13-14,16H,4,12,15H2,1-3H3;4-6,8-10,27H,3,7H2,1-2H3/t16-;10-/m11/s1
• InChIKey: DSMLFNZRBNSLMJ-FSEUIZJCSA-N
• XLogP: 8.80
• TPSA: 135.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.85
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol (CID 164975563) is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol.

What is the SMILES notation for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The canonical SMILES for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)O)nn1.CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.

What is the InChIKey of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

The InChIKey is DSMLFNZRBNSLMJ-FSEUIZJCSA-N. The full InChI is InChI=1S/C25H25F4N5O2.C17H17F4N5O/c1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17;1-3-25-9-12(22-24-25)7-13-8-16(17(19,20)21)23-26(13)15-5-4-11(18)6-14(15)10(2)27/h5-11,13-14,16H,4,12,15H2,1-3H3;4-6,8-10,27H,3,7H2,1-2H3/t16-;10-/m11/s1.

What are the key properties of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol?

1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 886.85 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;(1R)-1-[2-[5-[(1-ethyltriazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164975563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).