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

C24H21ClF3N5O2 — CID 123878096

IUPAC4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCCCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H21ClF3N5O2/c1-2-9-23(35,24(26,27)28)21-13-33(32-31-21)12-14-3-8-17-18(15-4-6-16(25)7-5-15)11-20(22(29)34)30-19(17)10-14/h3-8,10-11,13,35H,2,9,12H2,1H3,(H2,29,34)
InChIKeyILRRHLNQCZAEBG-UHFFFAOYSA-N
MW503.91 g/mol
LogP4.84
Rot. Bonds7

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

4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide (PubChem CID 123878096) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
PubChem CID123878096
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide
SMILESCCCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIInChI=1S/C24H21ClF3N5O2/c1-2-9-23(35,24(26,27)28)21-13-33(32-31-21)12-14-3-8-17-18(15-4-6-16(25)7-5-15)11-20(22(29)34)30-19(17)10-14/h3-8,10-11,13,35H,2,9,12H2,1H3,(H2,29,34)
InChIKeyILRRHLNQCZAEBG-UHFFFAOYSA-N
XLogP4.84
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chlorophenyl)-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]quinoline-2-carboxamide
CID 66790869
(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-(1-methoxyethyl)quinolin-7-yl]methyl]triazol-4-yl]butan-2-ol
CID 66790303
2-[1-[[4-(3,4-difluorophenyl)quinolin-7-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 141339724
(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
3-chloro-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 154214552
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
CID 25056111
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
7-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
CID 71565671

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide (CID 123878096) is 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide is CCCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide?
The InChIKey is ILRRHLNQCZAEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-2-9-23(35,24(26,27)28)21-13-33(32-31-21)12-14-3-8-17-18(15-4-6-16(25)7-5-15)11-20(22(29)34)30-19(17)10-14/h3-8,10-11,13,35H,2,9,12H2,1H3,(H2,29,34).
What are the key properties of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide?
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide has a molecular weight of 503.91 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 123878096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).