5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C21H22F4N2O2 — CID 68798336

IUPAC5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O
InChIInChI=1S/C21H22F4N2O2/c1-3-17-20(19(28)29,9-12-4-5-12)18(15(10-26)11(2)27-17)14-7-6-13(22)8-16(14)21(23,24)25/h6-8,12,17-18,27H,3-5,9H2,1-2H3,(H,28,29)
InChIKeyLCZYZEVAKKEWHQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.98
Rot. Bonds5

About 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68798336) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68798336
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O
InChIInChI=1S/C21H22F4N2O2/c1-3-17-20(19(28)29,9-12-4-5-12)18(15(10-26)11(2)27-17)14-7-6-13(22)8-16(14)21(23,24)25/h6-8,12,17-18,27H,3-5,9H2,1-2H3,(H,28,29)
InChIKeyLCZYZEVAKKEWHQ-UHFFFAOYSA-N
XLogP4.98
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-Cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid
CID 67111166
(3R)-4-(2-cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67360279
4-(2-Cyanophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67360281
6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797252
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797380
4-(2-chloro-4-fluorophenyl)-5-cyano-3-(3,3-dimethylbutyl)-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797393
4-(2-bromo-4-fluorophenyl)-5-cyano-6-methyl-3-(2-methylbutan-2-yl)-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68798131
5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68798240
5-cyano-6-[(2-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68798389
5-cyano-6-[(3-fluorophenyl)methyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68798997
5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68799030
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68799090

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68798336) is 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O.
What is the InChIKey of 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is LCZYZEVAKKEWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-3-17-20(19(28)29,9-12-4-5-12)18(15(10-26)11(2)27-17)14-7-6-13(22)8-16(14)21(23,24)25/h6-8,12,17-18,27H,3-5,9H2,1-2H3,(H,28,29).
What are the key properties of 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68798336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).