4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide

C23H19ClF3N5O2 — CID 66790869

IUPAC4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(Cl)c4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H19ClF3N5O2/c1-2-22(34,23(25,26)27)20-12-32(31-30-20)11-13-6-7-16-17(14-4-3-5-15(24)9-14)10-19(21(28)33)29-18(16)8-13/h3-10,12,34H,2,11H2,1H3,(H2,28,33)/t22-/m0/s1
InChIKeyXFRFOEGORIEBDQ-QFIPXVFZSA-N
MW489.89 g/mol
LogP4.45
Rot. Bonds6

About 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide

4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 66790869) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
PubChem CID66790869
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Name4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(Cl)c4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C23H19ClF3N5O2/c1-2-22(34,23(25,26)27)20-12-32(31-30-20)11-13-6-7-16-17(14-4-3-5-15(24)9-14)10-19(21(28)33)29-18(16)8-13/h3-10,12,34H,2,11H2,1H3,(H2,28,33)/t22-/m0/s1
InChIKeyXFRFOEGORIEBDQ-QFIPXVFZSA-N
XLogP4.45
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide (CID 66790869) is 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide is CC[C@](O)(c1cn(Cc2ccc3c(-c4cccc(Cl)c4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide?
The InChIKey is XFRFOEGORIEBDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-2-22(34,23(25,26)27)20-12-32(31-30-20)11-13-6-7-16-17(14-4-3-5-15(24)9-14)10-19(21(28)33)29-18(16)8-13/h3-10,12,34H,2,11H2,1H3,(H2,28,33)/t22-/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide?
4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 66790869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).