3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide

C25H19Cl2F3N2O3 — CID 21031196

IUPAC3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(CC(CC=O)c1ccc(Cl)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C25H19Cl2F3N2O3/c1-35-23-18(12-31)10-16-4-2-3-5-19(16)22(23)24(34)32(14-25(28,29)30)13-17(8-9-33)15-6-7-20(26)21(27)11-15/h2-7,9-11,17H,8,13-14H2,1H3
InChIKeyORQHDMPWUDOFHH-UHFFFAOYSA-N
MW523.34 g/mol
LogP6.40
Rot. Bonds8

About 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide

3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (PubChem CID 21031196) has the molecular formula C25H19Cl2F3N2O3 and a molecular weight of 523.34 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
PubChem CID21031196
Molecular FormulaC25H19Cl2F3N2O3
Molecular Weight523.34 g/mol
Exact Mass522.07
IUPAC Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(CC(CC=O)c1ccc(Cl)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C25H19Cl2F3N2O3/c1-35-23-18(12-31)10-16-4-2-3-5-19(16)22(23)24(34)32(14-25(28,29)30)13-17(8-9-33)15-6-7-20(26)21(27)11-15/h2-7,9-11,17H,8,13-14H2,1H3
InChIKeyORQHDMPWUDOFHH-UHFFFAOYSA-N
XLogP6.40
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 9852904
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 11061169
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 10941493
1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 18344858
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
CID 21031189
3-cyano-N-[2-(3,4-dichlorophenyl)-4-morpholin-4-ylbutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9871528
3-cyano-N-[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9891482
1-N-Methyl-4-(3,4-dichlorophenyl)-4-(3-(3-cyano-2-methoxynaphth-1-yl)-(3-oxo-2-N-methyl-2-azaprop-1-yl))piperidine
CID 44215916
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9915191
3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 10143528
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
CID 10212411
3-cyano-N-[2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 17950347

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (CID 21031196) is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(CC(CC=O)c1ccc(Cl)c(Cl)c1)CC(F)(F)F.
What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The InChIKey is ORQHDMPWUDOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O3/c1-35-23-18(12-31)10-16-4-2-3-5-19(16)22(23)24(34)32(14-25(28,29)30)13-17(8-9-33)15-6-7-20(26)21(27)11-15/h2-7,9-11,17H,8,13-14H2,1H3.
What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide has a molecular weight of 523.34 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 21031196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).