(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

C25H24F4N4O2 — CID 66790303

IUPAC(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)OC)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C25H24F4N4O2/c1-4-24(34,25(27,28)29)23-14-33(32-31-23)13-16-5-10-19-20(17-6-8-18(26)9-7-17)12-21(15(2)35-3)30-22(19)11-16/h5-12,14-15,34H,4,13H2,1-3H3/t15?,24-/m0/s1
InChIKeyQBKZLPANUKFJQI-YKHFMZSMSA-N
MW488.49 g/mol
LogP5.55
Rot. Bonds7

About (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol

(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 66790303) has the molecular formula C25H24F4N4O2 and a molecular weight of 488.49 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
PubChem CID66790303
Molecular FormulaC25H24F4N4O2
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)OC)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C25H24F4N4O2/c1-4-24(34,25(27,28)29)23-14-33(32-31-23)13-16-5-10-19-20(17-6-8-18(26)9-7-17)12-21(15(2)35-3)30-22(19)11-16/h5-12,14-15,34H,4,13H2,1-3H3/t15?,24-/m0/s1
InChIKeyQBKZLPANUKFJQI-YKHFMZSMSA-N
XLogP5.55
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-methylsulfanylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790511
2-[1-[[2-(dimethylamino)-4-(4-fluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 24872829
4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 67241683
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-morpholin-4-ylquinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790353
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 141339724
1,1,1-trifluoro-2-[1-[(4-phenylquinolin-7-yl)methyl]triazol-4-yl]butan-2-ol
CID 141217153
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
CID 123878096
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
4-(2-methyl-1,3-oxazol-4-yl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
CID 66790903
ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate;ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate;4-(5-fluoro-2-pyridinyl)-7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;4-(6-fluoro-3-pyridinyl)-7-[[4-[(2R)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide;7-[[4-[(2R)-2-hydroxybutan-2-yl]triazol-1-yl]methyl]-4-(2-methylphenyl)quinoline-2-carboxamide
CID 162016974
3-propan-2-yl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxamide
CID 53377798

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol (CID 66790303) is (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(C)OC)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
The InChIKey is QBKZLPANUKFJQI-YKHFMZSMSA-N. The full InChI is InChI=1S/C25H24F4N4O2/c1-4-24(34,25(27,28)29)23-14-33(32-31-23)13-16-5-10-19-20(17-6-8-18(26)9-7-17)12-21(15(2)35-3)30-22(19)11-16/h5-12,14-15,34H,4,13H2,1-3H3/t15?,24-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol?
(2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 488.49 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-[1-[[4-(4-fluorophenyl)-2-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 66790303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).