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

C26H24F3N5O2 — CID 25057989

IUPAC1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
SMILESCc1cc(OCc2ccc(-c3ccc(C(F)(F)F)nc3)nc2C)ccc1C(=O)CCCn1ccnn1
InChIInChI=1S/C26H24F3N5O2/c1-17-14-21(7-8-22(17)24(35)4-3-12-34-13-11-31-33-34)36-16-20-5-9-23(32-18(20)2)19-6-10-25(30-15-19)26(27,28)29/h5-11,13-15H,3-4,12,16H2,1-2H3
InChIKeySPJNFUBIRCDLPH-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.61
Rot. Bonds9

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

1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one (PubChem CID 25057989) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
PubChem CID25057989
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
SMILESCc1cc(OCc2ccc(-c3ccc(C(F)(F)F)nc3)nc2C)ccc1C(=O)CCCn1ccnn1
InChIInChI=1S/C26H24F3N5O2/c1-17-14-21(7-8-22(17)24(35)4-3-12-34-13-11-31-33-34)36-16-20-5-9-23(32-18(20)2)19-6-10-25(30-15-19)26(27,28)29/h5-11,13-15H,3-4,12,16H2,1-2H3
InChIKeySPJNFUBIRCDLPH-UHFFFAOYSA-N
XLogP5.61
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The IUPAC name of 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one (CID 25057989) is 1-[2-methyl-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-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one is Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)nc3)nc2C)ccc1C(=O)CCCn1ccnn1.
What is the InChIKey of 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
The InChIKey is SPJNFUBIRCDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-17-14-21(7-8-22(17)24(35)4-3-12-34-13-11-31-33-34)36-16-20-5-9-23(32-18(20)2)19-6-10-25(30-15-19)26(27,28)29/h5-11,13-15H,3-4,12,16H2,1-2H3.
What are the key properties of 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one?
1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one has a molecular weight of 495.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one is sourced from PubChem (CID 25057989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).