4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine

C26H23F4N5O2 — CID 122539180

IUPAC4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine
SMILESCOc1ccc(COc2cc(-c3cn(C(c4ccc(C(F)(F)F)cc4F)C4CC4)nn3)nc(C)n2)cc1
InChIInChI=1S/C26H23F4N5O2/c1-15-31-22(12-24(32-15)37-14-16-3-8-19(36-2)9-4-16)23-13-35(34-33-23)25(17-5-6-17)20-10-7-18(11-21(20)27)26(28,29)30/h3-4,7-13,17,25H,5-6,14H2,1-2H3
InChIKeyKRDHHVVMNZZGIJ-UHFFFAOYSA-N
MW513.50 g/mol
LogP5.79
Rot. Bonds8

About 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine

4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine (PubChem CID 122539180) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine
PubChem CID122539180
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine
SMILESCOc1ccc(COc2cc(-c3cn(C(c4ccc(C(F)(F)F)cc4F)C4CC4)nn3)nc(C)n2)cc1
InChIInChI=1S/C26H23F4N5O2/c1-15-31-22(12-24(32-15)37-14-16-3-8-19(36-2)9-4-16)23-13-35(34-33-23)25(17-5-6-17)20-10-7-18(11-21(20)27)26(28,29)30/h3-4,7-13,17,25H,5-6,14H2,1-2H3
InChIKeyKRDHHVVMNZZGIJ-UHFFFAOYSA-N
XLogP5.79
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine?
The IUPAC name of 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine (CID 122539180) is 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine.
What is the SMILES notation for 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine?
The canonical SMILES for 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine is COc1ccc(COc2cc(-c3cn(C(c4ccc(C(F)(F)F)cc4F)C4CC4)nn3)nc(C)n2)cc1.
What is the InChIKey of 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine?
The InChIKey is KRDHHVVMNZZGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-15-31-22(12-24(32-15)37-14-16-3-8-19(36-2)9-4-16)23-13-35(34-33-23)25(17-5-6-17)20-10-7-18(11-21(20)27)26(28,29)30/h3-4,7-13,17,25H,5-6,14H2,1-2H3.
What are the key properties of 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine?
4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine has a molecular weight of 513.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-6-[(4-methoxyphenyl)methoxy]-2-methylpyrimidine is sourced from PubChem (CID 122539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).