4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide

C26H22ClF3N2O3 — CID 59370340

IUPAC4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
SMILESCc1cccc(OCCCO)c1N(C)C(=O)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C26H22ClF3N2O3/c1-16-5-3-6-23(35-12-4-11-33)24(16)32(2)25(34)17-7-10-22(27)21(14-17)20-9-8-19(26(28,29)30)13-18(20)15-31/h3,5-10,13-14,33H,4,11-12H2,1-2H3
InChIKeySMLZCUVVJVIACQ-UHFFFAOYSA-N
MW502.92 g/mol
LogP6.24
Rot. Bonds7

About 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide

4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide (PubChem CID 59370340) has the molecular formula C26H22ClF3N2O3 and a molecular weight of 502.92 g/mol. Its IUPAC name is 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
PubChem CID59370340
Molecular FormulaC26H22ClF3N2O3
Molecular Weight502.92 g/mol
Exact Mass502.13
IUPAC Name4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
SMILESCc1cccc(OCCCO)c1N(C)C(=O)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C26H22ClF3N2O3/c1-16-5-3-6-23(35-12-4-11-33)24(16)32(2)25(34)17-7-10-22(27)21(14-17)20-9-8-19(26(28,29)30)13-18(20)15-31/h3,5-10,13-14,33H,4,11-12H2,1-2H3
InChIKeySMLZCUVVJVIACQ-UHFFFAOYSA-N
XLogP6.24
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68602128
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
CID 146445514
4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603063
4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603878
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
ethyl 3-[2-[[4-chloro-3-(6-isocyano-4-methyl-3-pyridinyl)benzoyl]-methylamino]-3-methylphenoxy]propanoate
CID 59370373
methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
CID 68600987
4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
CID 68603050
4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
CID 68602729
N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 91039001
tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 68604968

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide (CID 59370340) is 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide is Cc1cccc(OCCCO)c1N(C)C(=O)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide?
The InChIKey is SMLZCUVVJVIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3/c1-16-5-3-6-23(35-12-4-11-33)24(16)32(2)25(34)17-7-10-22(27)21(14-17)20-9-8-19(26(28,29)30)13-18(20)15-31/h3,5-10,13-14,33H,4,11-12H2,1-2H3.
What are the key properties of 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide?
4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide has a molecular weight of 502.92 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 59370340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).