4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C20H22ClF3N2O3 — CID 69024264

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(Cl)c(C(F)(F)F)c2)C1(C(=O)O)C(C)C
InChIInChI=1S/C20H22ClF3N2O3/c1-10(2)19(18(27)28)16(9-29-4)26-11(3)13(8-25)17(19)12-5-6-15(21)14(7-12)20(22,23)24/h5-7,10,16-17,26H,9H2,1-4H3,(H,27,28)
InChIKeyMWYIYVTWILGZJZ-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69024264) has the molecular formula C20H22ClF3N2O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69024264
Molecular FormulaC20H22ClF3N2O3
Molecular Weight430.85 g/mol
Exact Mass430.13
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(Cl)c(C(F)(F)F)c2)C1(C(=O)O)C(C)C
InChIInChI=1S/C20H22ClF3N2O3/c1-10(2)19(18(27)28)16(9-29-4)26-11(3)13(8-25)17(19)12-5-6-15(21)14(7-12)20(22,23)24/h5-7,10,16-17,26H,9H2,1-4H3,(H,27,28)
InChIKeyMWYIYVTWILGZJZ-UHFFFAOYSA-N
XLogP4.59
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69024264) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCC1NC(C)=C(C#N)C(c2ccc(Cl)c(C(F)(F)F)c2)C1(C(=O)O)C(C)C.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is MWYIYVTWILGZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3/c1-10(2)19(18(27)28)16(9-29-4)26-11(3)13(8-25)17(19)12-5-6-15(21)14(7-12)20(22,23)24/h5-7,10,16-17,26H,9H2,1-4H3,(H,27,28).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 430.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69024264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).