N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

C24H22Cl2F3N3O3 — CID 172681618

IUPACN-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1c(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cccc1C(=O)NCC(=O)NNC(=O)C1CC1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-13-14(7-8-20(24(27,28)29)16-9-17(25)11-18(26)10-16)3-2-4-19(13)23(35)30-12-21(33)31-32-22(34)15-5-6-15/h2-4,7-11,15,20H,5-6,12H2,1H3,(H,30,35)(H,31,33)(H,32,34)/b8-7+
InChIKeyAMCCTYGOULBCKH-BQYQJAHWSA-N
MW528.36 g/mol
LogP4.95
Rot. Bonds7

About N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide

N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (PubChem CID 172681618) has the molecular formula C24H22Cl2F3N3O3 and a molecular weight of 528.36 g/mol. Its IUPAC name is N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
PubChem CID172681618
Molecular FormulaC24H22Cl2F3N3O3
Molecular Weight528.36 g/mol
Exact Mass527.10
IUPAC NameN-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
SMILESCc1c(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cccc1C(=O)NCC(=O)NNC(=O)C1CC1
InChIInChI=1S/C24H22Cl2F3N3O3/c1-13-14(7-8-20(24(27,28)29)16-9-17(25)11-18(26)10-16)3-2-4-19(13)23(35)30-12-21(33)31-32-22(34)15-5-6-15/h2-4,7-11,15,20H,5-6,12H2,1H3,(H,30,35)(H,31,33)(H,32,34)/b8-7+
InChIKeyAMCCTYGOULBCKH-BQYQJAHWSA-N
XLogP4.95
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide
CID 134217731
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-2-methylbenzamide
CID 51165990
2,4-dichloro-N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 51165988
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
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
2-chloro-N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226599
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217882
3-chloro-N-[2-[4-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 26058931

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The IUPAC name of N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide (CID 172681618) is N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is Cc1c(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cccc1C(=O)NCC(=O)NNC(=O)C1CC1.
What is the InChIKey of N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
The InChIKey is AMCCTYGOULBCKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H22Cl2F3N3O3/c1-13-14(7-8-20(24(27,28)29)16-9-17(25)11-18(26)10-16)3-2-4-19(13)23(35)30-12-21(33)31-32-22(34)15-5-6-15/h2-4,7-11,15,20H,5-6,12H2,1H3,(H,30,35)(H,31,33)(H,32,34)/b8-7+.
What are the key properties of N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide?
N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide has a molecular weight of 528.36 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclopropanecarbonyl)hydrazinyl]-2-oxoethyl]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide is sourced from PubChem (CID 172681618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).