6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

C25H18F3N3O5 — CID 67287160

IUPAC6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)nc2)ccc1Oc1cc2c(cc1C#N)C(C(=O)O)CCO2
InChIInChI=1S/C25H18F3N3O5/c1-13-8-14(23(32)31-16-3-5-22(30-12-16)25(26,27)28)2-4-19(13)36-20-10-21-18(9-15(20)11-29)17(24(33)34)6-7-35-21/h2-5,8-10,12,17H,6-7H2,1H3,(H,31,32)(H,33,34)
InChIKeyQFUHVJHPAFQISY-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.28
Rot. Bonds5

About 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid

6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67287160) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67287160
Molecular FormulaC25H18F3N3O5
Molecular Weight497.43 g/mol
Exact Mass497.12
IUPAC Name6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)nc2)ccc1Oc1cc2c(cc1C#N)C(C(=O)O)CCO2
InChIInChI=1S/C25H18F3N3O5/c1-13-8-14(23(32)31-16-3-5-22(30-12-16)25(26,27)28)2-4-19(13)36-20-10-21-18(9-15(20)11-29)17(24(33)34)6-7-35-21/h2-5,8-10,12,17H,6-7H2,1H3,(H,31,32)(H,33,34)
InChIKeyQFUHVJHPAFQISY-UHFFFAOYSA-N
XLogP5.28
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid 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

methyl 6-cyano-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67287730
6-cyano-7-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080352
6-cyano-7-[4-[[6-(fluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 90291322
6-cyano-7-[4-[(8-methoxyquinolin-3-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287399
7-[4-[(5-chloro-2-pyridinyl)carbamoyl]phenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701500
6-cyano-7-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 87339671
4-[(6-cyano-4-methoxycarbonyl-3,4-dihydro-2H-chromen-7-yl)oxy]benzoic acid;methyl 6-cyano-7-[4-[(3,4-dichlorophenyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158338462
methyl 6-cyano-7-[4-[[4-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080537
6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
CID 44599584
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080595
7-[4-[[4-fluoro-3-(4-methylphenyl)phenyl]carbamoyl]phenoxy]-6-methyl-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 126710090
6-chloro-7-(2,4-dimethylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143919001

Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67287160) is 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is Cc1cc(C(=O)Nc2ccc(C(F)(F)F)nc2)ccc1Oc1cc2c(cc1C#N)C(C(=O)O)CCO2.
What is the InChIKey of 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is QFUHVJHPAFQISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c1-13-8-14(23(32)31-16-3-5-22(30-12-16)25(26,27)28)2-4-19(13)36-20-10-21-18(9-15(20)11-29)17(24(33)34)6-7-35-21/h2-5,8-10,12,17H,6-7H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid?
6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 497.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67287160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).