4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide

C29H22ClF6N3O2 — CID 162538002

IUPAC4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIInChI=1S/C29H22ClF6N3O2/c1-15-23(26(40)38-21-7-3-5-18(13-21)28(31,32)33)25(17-9-11-20(30)12-10-17)24(16(2)37-15)27(41)39-22-8-4-6-19(14-22)29(34,35)36/h3-14,25,37H,1-2H3,(H,38,40)(H,39,41)
InChIKeyGATGORCXAZMHCU-UHFFFAOYSA-N
MW593.96 g/mol
LogP7.89
Rot. Bonds5

About 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide

4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 162538002) has the molecular formula C29H22ClF6N3O2 and a molecular weight of 593.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID162538002
Molecular FormulaC29H22ClF6N3O2
Molecular Weight593.96 g/mol
Exact Mass593.13
IUPAC Name4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
InChIInChI=1S/C29H22ClF6N3O2/c1-15-23(26(40)38-21-7-3-5-18(13-21)28(31,32)33)25(17-9-11-20(30)12-10-17)24(16(2)37-15)27(41)39-22-8-4-6-19(14-22)29(34,35)36/h3-14,25,37H,1-2H3,(H,38,40)(H,39,41)
InChIKeyGATGORCXAZMHCU-UHFFFAOYSA-N
XLogP7.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.96
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2902142
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 991929
6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3956275
(4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25401847
(4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25401843
acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2980594
4-[3,5-bis[(3-chlorophenyl)carbamoyl]-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 21141862
(4S)-4-(3-fluorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7860298
2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2901333
4-(4-cyanophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4830603
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide (CID 162538002) is 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1.
What is the InChIKey of 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is GATGORCXAZMHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF6N3O2/c1-15-23(26(40)38-21-7-3-5-18(13-21)28(31,32)33)25(17-9-11-20(30)12-10-17)24(16(2)37-15)27(41)39-22-8-4-6-19(14-22)29(34,35)36/h3-14,25,37H,1-2H3,(H,38,40)(H,39,41).
What are the key properties of 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide?
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 593.96 g/mol, XLogP of 7.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 162538002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).