1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol

C23H24F3N3O — CID 72700055

IUPAC1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2ccc3c(c2)CCCN3Cc2ccc(C(C)(O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C23H24F3N3O/c1-15-12-20(28-27-15)17-7-10-21-18(13-17)4-3-11-29(21)14-16-5-8-19(9-6-16)22(2,30)23(24,25)26/h5-10,12-13,30H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyIYHTYFJOKVNREM-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.11
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 72700055) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol
PubChem CID72700055
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2ccc3c(c2)CCCN3Cc2ccc(C(C)(O)C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C23H24F3N3O/c1-15-12-20(28-27-15)17-7-10-21-18(13-17)4-3-11-29(21)14-16-5-8-19(9-6-16)22(2,30)23(24,25)26/h5-10,12-13,30H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyIYHTYFJOKVNREM-UHFFFAOYSA-N
XLogP5.11
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol (CID 72700055) is 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol is Cc1cc(-c2ccc3c(c2)CCCN3Cc2ccc(C(C)(O)C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is IYHTYFJOKVNREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O/c1-15-12-20(28-27-15)17-7-10-21-18(13-17)4-3-11-29(21)14-16-5-8-19(9-6-16)22(2,30)23(24,25)26/h5-10,12-13,30H,3-4,11,14H2,1-2H3,(H,27,28).
What are the key properties of 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 415.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 72700055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).