4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide

C22H19ClFN3O2 — CID 91066592

IUPAC4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc(Cl)cc1F
InChIInChI=1S/C22H19ClFN3O2/c1-12-16(11-25)21(15-9-8-14(23)10-17(15)24)20(13(2)26-12)22(28)27-18-6-4-5-7-19(18)29-3/h4-10,16,21H,1-3H3,(H,27,28)
InChIKeyIOSMSAABNRHXRL-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.10
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide

4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91066592) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
PubChem CID91066592
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc(Cl)cc1F
InChIInChI=1S/C22H19ClFN3O2/c1-12-16(11-25)21(15-9-8-14(23)10-17(15)24)20(13(2)26-12)22(28)27-18-6-4-5-7-19(18)29-3/h4-10,16,21H,1-3H3,(H,27,28)
InChIKeyIOSMSAABNRHXRL-UHFFFAOYSA-N
XLogP5.10
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
CID 91425064
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873772
(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7080004
3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
CID 91144473
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
N-(5-chloro-2-fluorophenyl)-2-methoxybenzamide
CID 8759235
3-chloro-N-(4-fluoro-2-methoxyphenyl)benzamide
CID 32608919
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide (CID 91066592) is 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is IOSMSAABNRHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-12-16(11-25)21(15-9-8-14(23)10-17(15)24)20(13(2)26-12)22(28)27-18-6-4-5-7-19(18)29-3/h4-10,16,21H,1-3H3,(H,27,28).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide?
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 411.86 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91066592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).