4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

C25H16Cl2F6N2O3 — CID 130352601

IUPAC4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)20(25(31,32)33)10-21(36)18-5-6-19(17-4-2-1-3-16(17)18)23(38)34-11-22(37)35-12-24(28,29)30/h1-10H,11-12H2,(H,34,38)(H,35,37)/b20-10-
InChIKeyKILMGHXSFAGQIZ-JMIUGGIZSA-N
MW577.31 g/mol
LogP6.38
Rot. Bonds7

About 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (PubChem CID 130352601) has the molecular formula C25H16Cl2F6N2O3 and a molecular weight of 577.31 g/mol. Its IUPAC name is 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
PubChem CID130352601
Molecular FormulaC25H16Cl2F6N2O3
Molecular Weight577.31 g/mol
Exact Mass576.04
IUPAC Name4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
SMILESO=C(CNC(=O)c1ccc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)20(25(31,32)33)10-21(36)18-5-6-19(17-4-2-1-3-16(17)18)23(38)34-11-22(37)35-12-24(28,29)30/h1-10H,11-12H2,(H,34,38)(H,35,37)/b20-10-
InChIKeyKILMGHXSFAGQIZ-JMIUGGIZSA-N
XLogP6.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.31
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]naphthalen-1-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 140638811
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide
CID 149003931
2-[[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoyl]amino]acetic acid
CID 167454649
4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 134478627
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 18105664
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 123769444
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
4-[4-[3-(3,5-dichlorophenyl)but-2-enoyl]-2-methylphenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159265661
4-[(5S)-5-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide
CID 122609622
3-amino-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 119737424

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide (CID 130352601) is 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is O=C(CNC(=O)c1ccc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
The InChIKey is KILMGHXSFAGQIZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H16Cl2F6N2O3/c26-14-7-13(8-15(27)9-14)20(25(31,32)33)10-21(36)18-5-6-19(17-4-2-1-3-16(17)18)23(38)34-11-22(37)35-12-24(28,29)30/h1-10H,11-12H2,(H,34,38)(H,35,37)/b20-10-.
What are the key properties of 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide?
4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide has a molecular weight of 577.31 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 130352601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).