5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide

C24H23ClF3N3O3 — CID 69203799

IUPAC5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide
SMILESCOc1cc(Cl)ccc1C(C)(C)CC(O)(/C=N/c1cccc2nc(C(N)=O)ccc12)C(F)(F)F
InChIInChI=1S/C24H23ClF3N3O3/c1-22(2,16-9-7-14(25)11-20(16)34-3)12-23(33,24(26,27)28)13-30-17-5-4-6-18-15(17)8-10-19(31-18)21(29)32/h4-11,13,33H,12H2,1-3H3,(H2,29,32)/b30-13+
InChIKeyKTYPETUQYJTSIA-VVEOGCPPSA-N
MW493.91 g/mol
LogP5.36
Rot. Bonds7

About 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide

5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide (PubChem CID 69203799) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide
PubChem CID69203799
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Name5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide
SMILESCOc1cc(Cl)ccc1C(C)(C)CC(O)(/C=N/c1cccc2nc(C(N)=O)ccc12)C(F)(F)F
InChIInChI=1S/C24H23ClF3N3O3/c1-22(2,16-9-7-14(25)11-20(16)34-3)12-23(33,24(26,27)28)13-30-17-5-4-6-18-15(17)8-10-19(31-18)21(29)32/h4-11,13,33H,12H2,1-3H3,(H2,29,32)/b30-13+
InChIKeyKTYPETUQYJTSIA-VVEOGCPPSA-N
XLogP5.36
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide with MolForge

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Related Compounds

8-[[4-(4-fluoro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxylic acid
CID 174479802
1,1,1-trifluoro-2-[(7-fluoro-2-methylquinazolin-5-yl)iminomethyl]-4-(2-methoxy-3-propan-2-ylphenyl)-4-methylpentan-2-ol
CID 68679738
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
CID 66969109
2-hydroxy-4-(4-iodo-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanamide
CID 141062161
5-[[(2R,4R)-4-(3-fluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)pentylidene]amino]-1H-quinolin-2-one
CID 68774326
4-(4-cyano-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 141062160
4-(4-chloro-3-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 174466804
4-chloro-2-methoxybenzamide
CID 19741766
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
5,8-dimethoxyquinoline-2-carboxamide
CID 82242899
2-[[1-(3-chloro-2-methoxyphenyl)cyclopropyl]methyl]-1,1,1-trifluoro-3-(7-fluoro-2-methylquinazolin-5-yl)iminopropan-2-ol
CID 69108188
methyl 4-[(3-chlorophenyl)methoxy]quinoline-2-carboxylate
CID 53112962

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide?
The IUPAC name of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide (CID 69203799) is 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide?
The canonical SMILES for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide is COc1cc(Cl)ccc1C(C)(C)CC(O)(/C=N/c1cccc2nc(C(N)=O)ccc12)C(F)(F)F.
What is the InChIKey of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide?
The InChIKey is KTYPETUQYJTSIA-VVEOGCPPSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-22(2,16-9-7-14(25)11-20(16)34-3)12-23(33,24(26,27)28)13-30-17-5-4-6-18-15(17)8-10-19(31-18)21(29)32/h4-11,13,33H,12H2,1-3H3,(H2,29,32)/b30-13+.
What are the key properties of 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide?
5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide has a molecular weight of 493.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentylidene]amino]quinoline-2-carboxamide is sourced from PubChem (CID 69203799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).