1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol

C21H16F6N4O — CID 72699710

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1nc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C21H16F6N4O/c1-12-28-18(30-29-12)15-4-7-17-14(10-15)8-9-31(17)11-13-2-5-16(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,29,30)
InChIKeyGJUIZCZNDAXKFI-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.10
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 72699710) has the molecular formula C21H16F6N4O and a molecular weight of 454.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
PubChem CID72699710
Molecular FormulaC21H16F6N4O
Molecular Weight454.37 g/mol
Exact Mass454.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1nc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C21H16F6N4O/c1-12-28-18(30-29-12)15-4-7-17-14(10-15)8-9-31(17)11-13-2-5-16(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,29,30)
InChIKeyGJUIZCZNDAXKFI-UHFFFAOYSA-N
XLogP5.10
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol (CID 72699710) is 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol is Cc1nc(-c2ccc3c(ccn3Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is GJUIZCZNDAXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O/c1-12-28-18(30-29-12)15-4-7-17-14(10-15)8-9-31(17)11-13-2-5-16(6-3-13)19(32,20(22,23)24)21(25,26)27/h2-10,32H,11H2,1H3,(H,28,29,30).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 454.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[[5-(5-methyl-1H-1,2,4-triazol-3-yl)indol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 72699710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).