4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

C23H17F4N5O — CID 67241683

IUPAC4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H17F4N5O/c1-2-22(33,23(25,26)27)21-13-32(31-30-21)12-14-3-8-18-19(15-4-6-16(24)7-5-15)10-17(11-28)29-20(18)9-14/h3-10,13,33H,2,12H2,1H3/t22-/m0/s1
InChIKeyDNJXHJLJRRURFI-QFIPXVFZSA-N
MW455.42 g/mol
LogP4.71
Rot. Bonds5

About 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile

4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (PubChem CID 67241683) has the molecular formula C23H17F4N5O and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
PubChem CID67241683
Molecular FormulaC23H17F4N5O
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Name4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C#N)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H17F4N5O/c1-2-22(33,23(25,26)27)21-13-32(31-30-21)12-14-3-8-18-19(15-4-6-16(24)7-5-15)10-17(11-28)29-20(18)9-14/h3-10,13,33H,2,12H2,1H3/t22-/m0/s1
InChIKeyDNJXHJLJRRURFI-QFIPXVFZSA-N
XLogP4.71
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.71
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-(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
(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
(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
1,1,1-trifluoro-2-[1-[(4-phenylquinolin-7-yl)methyl]triazol-4-yl]butan-2-ol
CID 141217153
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 141339724
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
CID 123878096
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
3-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carbonitrile
CID 67419410
7-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-4-phenylquinoline-2-carbonitrile
CID 25057928

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile (CID 67241683) is 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C#N)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
The InChIKey is DNJXHJLJRRURFI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17F4N5O/c1-2-22(33,23(25,26)27)21-13-32(31-30-21)12-14-3-8-18-19(15-4-6-16(24)7-5-15)10-17(11-28)29-20(18)9-14/h3-10,13,33H,2,12H2,1H3/t22-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile?
4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile has a molecular weight of 455.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carbonitrile is sourced from PubChem (CID 67241683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).