1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one

C25H22F3N5O2 — CID 25057990

IUPAC1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
SMILESCc1nc(-c2ccc(C(F)(F)F)nc2)ccc1COc1ccc(C(=O)CCCn2ccnn2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-17-20(6-10-22(31-17)19-7-11-24(29-15-19)25(26,27)28)16-35-21-8-4-18(5-9-21)23(34)3-2-13-33-14-12-30-32-33/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyRUSWIQGKTBXISZ-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.30
Rot. Bonds9

About 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one

1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one (PubChem CID 25057990) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
PubChem CID25057990
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
SMILESCc1nc(-c2ccc(C(F)(F)F)nc2)ccc1COc1ccc(C(=O)CCCn2ccnn2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-17-20(6-10-22(31-17)19-7-11-24(29-15-19)25(26,27)28)16-35-21-8-4-18(5-9-21)23(34)3-2-13-33-14-12-30-32-33/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyRUSWIQGKTBXISZ-UHFFFAOYSA-N
XLogP5.30
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one (CID 25057990) is 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one is Cc1nc(-c2ccc(C(F)(F)F)nc2)ccc1COc1ccc(C(=O)CCCn2ccnn2)cc1.
What is the InChIKey of 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The InChIKey is RUSWIQGKTBXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-17-20(6-10-22(31-17)19-7-11-24(29-15-19)25(26,27)28)16-35-21-8-4-18(5-9-21)23(34)3-2-13-33-14-12-30-32-33/h4-12,14-15H,2-3,13,16H2,1H3.
What are the key properties of 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one has a molecular weight of 481.48 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one is sourced from PubChem (CID 25057990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).