N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide

C26H25Cl2F3N2O3 — CID 134217731

IUPACN'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCC(=O)NNC(=O)C1CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-15-11-16(6-10-22(26(29,30)31)18-12-19(27)14-20(28)13-18)5-9-21(15)23(34)3-2-4-24(35)32-33-25(36)17-7-8-17/h5-6,9-14,17,22H,2-4,7-8H2,1H3,(H,32,35)(H,33,36)/b10-6+
InChIKeySSHQMEIZESEJRT-UXBLZVDNSA-N
MW541.40 g/mol
LogP6.57
Rot. Bonds9

About N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide

N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide (PubChem CID 134217731) has the molecular formula C26H25Cl2F3N2O3 and a molecular weight of 541.40 g/mol. Its IUPAC name is N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide.

Molecular Properties

Compound NameN'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide
PubChem CID134217731
Molecular FormulaC26H25Cl2F3N2O3
Molecular Weight541.40 g/mol
Exact Mass540.12
IUPAC NameN'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide
SMILESCc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCC(=O)NNC(=O)C1CC1
InChIInChI=1S/C26H25Cl2F3N2O3/c1-15-11-16(6-10-22(26(29,30)31)18-12-19(27)14-20(28)13-18)5-9-21(15)23(34)3-2-4-24(35)32-33-25(36)17-7-8-17/h5-6,9-14,17,22H,2-4,7-8H2,1H3,(H,32,35)(H,33,36)/b10-6+
InChIKeySSHQMEIZESEJRT-UXBLZVDNSA-N
XLogP6.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.40
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one
CID 134225404
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]-3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 172681618
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
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
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 144653212
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2-pyridin-2-ylpropan-2-yl)benzamide
CID 89309694
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705

Frequently Asked Questions

What is the IUPAC name of N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide?
The IUPAC name of N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide (CID 134217731) is N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide.
What is the SMILES notation for N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide?
The canonical SMILES for N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide is Cc1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)CCCC(=O)NNC(=O)C1CC1.
What is the InChIKey of N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide?
The InChIKey is SSHQMEIZESEJRT-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O3/c1-15-11-16(6-10-22(26(29,30)31)18-12-19(27)14-20(28)13-18)5-9-21(15)23(34)3-2-4-24(35)32-33-25(36)17-7-8-17/h5-6,9-14,17,22H,2-4,7-8H2,1H3,(H,32,35)(H,33,36)/b10-6+.
What are the key properties of N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide?
N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide has a molecular weight of 541.40 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide is sourced from PubChem (CID 134217731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).