2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C17H12Br2Cl3NO — CID 138653070

IUPAC2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Br)Br)ccc1Cl
InChIInChI=1S/C17H12Br2Cl3NO/c1-8-4-12(2-3-13(8)22)23-16(24)15-14(17(15,18)19)9-5-10(20)7-11(21)6-9/h2-7,14-15H,1H3,(H,23,24)
InChIKeyNNTYHWAJUIDZFL-UHFFFAOYSA-N
MW512.46 g/mol
LogP6.79
Rot. Bonds3

About 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 138653070) has the molecular formula C17H12Br2Cl3NO and a molecular weight of 512.46 g/mol. Its IUPAC name is 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID138653070
Molecular FormulaC17H12Br2Cl3NO
Molecular Weight512.46 g/mol
Exact Mass508.84
IUPAC Name2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Br)Br)ccc1Cl
InChIInChI=1S/C17H12Br2Cl3NO/c1-8-4-12(2-3-13(8)22)23-16(24)15-14(17(15,18)19)9-5-10(20)7-11(21)6-9/h2-7,14-15H,1H3,(H,23,24)
InChIKeyNNTYHWAJUIDZFL-UHFFFAOYSA-N
XLogP6.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2-dichloro-N-(4-chloro-3-methylphenyl)-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 138653681
N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140859901
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide
CID 122619382
2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 146269473
N-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-4-fluoro-2-methylbenzamide
CID 165144570
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 122630358
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140860155
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 165144594
N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 160678086
2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide
CID 134418201

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 138653070) is 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is Cc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Br)Br)ccc1Cl.
What is the InChIKey of 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is NNTYHWAJUIDZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2Cl3NO/c1-8-4-12(2-3-13(8)22)23-16(24)15-14(17(15,18)19)9-5-10(20)7-11(21)6-9/h2-7,14-15H,1H3,(H,23,24).
What are the key properties of 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 512.46 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-N-(4-chloro-3-methylphenyl)-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138653070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).