2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine

C18H15F4N5O — CID 138623339

IUPAC2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine
SMILESFc1ccc(-n2cc(COc3ncc(C4CC(F)C4)cn3)nn2)cc1C(F)F
InChIInChI=1S/C18H15F4N5O/c19-12-3-10(4-12)11-6-23-18(24-7-11)28-9-13-8-27(26-25-13)14-1-2-16(20)15(5-14)17(21)22/h1-2,5-8,10,12,17H,3-4,9H2
InChIKeyAMQKQUJKEBSKSK-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.93
Rot. Bonds6

About 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine

2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine (PubChem CID 138623339) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine
PubChem CID138623339
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine
SMILESFc1ccc(-n2cc(COc3ncc(C4CC(F)C4)cn3)nn2)cc1C(F)F
InChIInChI=1S/C18H15F4N5O/c19-12-3-10(4-12)11-6-23-18(24-7-11)28-9-13-8-27(26-25-13)14-1-2-16(20)15(5-14)17(21)22/h1-2,5-8,10,12,17H,3-4,9H2
InChIKeyAMQKQUJKEBSKSK-UHFFFAOYSA-N
XLogP3.93
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

((1-(4-Fluoro-3-methylphenyl)-1h-1,2,3-triazol-4-yl)methoxy)-5-methoxypyrimidine
CID 130309431
US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 175
CID 130309516
US10071988, Example 51
CID 130302350
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309379
US10071988, Example 154
CID 130309402
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309404
5-Ethyl-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130309430
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
US10071988, Example 406
CID 130309700
US10071988, Example 407
CID 130309701

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine (CID 138623339) is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine is Fc1ccc(-n2cc(COc3ncc(C4CC(F)C4)cn3)nn2)cc1C(F)F.
What is the InChIKey of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine?
The InChIKey is AMQKQUJKEBSKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O/c19-12-3-10(4-12)11-6-23-18(24-7-11)28-9-13-8-27(26-25-13)14-1-2-16(20)15(5-14)17(21)22/h1-2,5-8,10,12,17H,3-4,9H2.
What are the key properties of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine?
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine has a molecular weight of 393.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine is sourced from PubChem (CID 138623339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).