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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Related Compounds

N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
CID 155818570
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937590
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937603
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937621
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluoro-4-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937644
N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 16188421
N-[(1-methylpyrazol-4-yl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 24790505
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24791409
N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]-4-[[1-(2-pyridinylmethyl)-4-piperidinyl]oxy]benzamide
CID 24817125
N-[(E)-[4-[2-[4-(2-pyridyl)triazol-1-yl]ethoxy]phenyl]methyleneamino]pyridine-4-carboxamide
CID 90677381
N-[(E)-[4-[3-(4-propyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 90677386
N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 90677387

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).