2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C26H25ClF3NO4 — CID 129377571

IUPAC2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1
InChIInChI=1S/C26H25ClF3NO4/c1-14-6-5-9-20(15(14)2)31-22(32)13-34-16-10-11-18-21(12-16)35-25(26(28,29)30)23(24(18)33)17-7-3-4-8-19(17)27/h3-4,7-8,10-12,14-15,20H,5-6,9,13H2,1-2H3,(H,31,32)/t14-,15+,20-/m1/s1
InChIKeyLMSNRQFTTGIOMY-QEEYODRMSA-N
MW507.94 g/mol
LogP6.45
Rot. Bonds5

About 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 129377571) has the molecular formula C26H25ClF3NO4 and a molecular weight of 507.94 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID129377571
Molecular FormulaC26H25ClF3NO4
Molecular Weight507.94 g/mol
Exact Mass507.14
IUPAC Name2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1
InChIInChI=1S/C26H25ClF3NO4/c1-14-6-5-9-20(15(14)2)31-22(32)13-34-16-10-11-18-21(12-16)35-25(26(28,29)30)23(24(18)33)17-7-3-4-8-19(17)27/h3-4,7-8,10-12,14-15,20H,5-6,9,13H2,1-2H3,(H,31,32)/t14-,15+,20-/m1/s1
InChIKeyLMSNRQFTTGIOMY-QEEYODRMSA-N
XLogP6.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(4-fluorophenyl)-4-oxochromen-7-yl]oxyacetamide
CID 7440373
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914731
2-(4-chloro-3-methylphenoxy)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916036
2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049
2-(2,3-dichlorophenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11915896
N-cycloheptyl-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 9317092
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 5198197
2-(3-acetylphenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917453
N-(2,3-dimethylcyclohexyl)-2-[(2,2-dimethyl-4-oxo-3H-chromen-6-yl)oxy]acetamide
CID 5079873
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 7700608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 129377571) is 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is LMSNRQFTTGIOMY-QEEYODRMSA-N. The full InChI is InChI=1S/C26H25ClF3NO4/c1-14-6-5-9-20(15(14)2)31-22(32)13-34-16-10-11-18-21(12-16)35-25(26(28,29)30)23(24(18)33)17-7-3-4-8-19(17)27/h3-4,7-8,10-12,14-15,20H,5-6,9,13H2,1-2H3,(H,31,32)/t14-,15+,20-/m1/s1.
What are the key properties of 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 507.94 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 129377571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).