[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid

C25H18Cl5N3O4 — CID 122617921

IUPAC[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1
InChIInChI=1S/C25H18Cl5N3O4/c1-11-7-15(32-24(36)37)5-6-18(11)33-22(34)12-3-2-4-14(8-12)31-23(35)20-19(25(20,29)30)13-9-16(26)21(28)17(27)10-13/h2-10,19-20,32H,1H3,(H,31,35)(H,33,34)(H,36,37)
InChIKeyRZQHPKFXPAYSCH-UHFFFAOYSA-N
MW601.70 g/mol
LogP7.82
Rot. Bonds6

About [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid

[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid (PubChem CID 122617921) has the molecular formula C25H18Cl5N3O4 and a molecular weight of 601.70 g/mol. Its IUPAC name is [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid
PubChem CID122617921
Molecular FormulaC25H18Cl5N3O4
Molecular Weight601.70 g/mol
Exact Mass598.97
IUPAC Name[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid
SMILESCc1cc(NC(=O)O)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1
InChIInChI=1S/C25H18Cl5N3O4/c1-11-7-15(32-24(36)37)5-6-18(11)33-22(34)12-3-2-4-14(8-12)31-23(35)20-19(25(20,29)30)13-9-16(26)21(28)17(27)10-13/h2-10,19-20,32H,1H3,(H,31,35)(H,33,34)(H,36,37)
InChIKeyRZQHPKFXPAYSCH-UHFFFAOYSA-N
XLogP7.82
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate
CID 154957622
[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate
CID 175132659
(3R)-2,2-dichloro-N-(4-chloro-3-methylphenyl)-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 138653681
N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892
N-cyclopropyl-3-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122615693
N-(2-cyano-4-fluorophenyl)-3-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618171
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617858
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 134418617
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
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide
CID 122618161

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid?
The IUPAC name of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid (CID 122617921) is [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid.
What is the SMILES notation for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid?
The canonical SMILES for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid is Cc1cc(NC(=O)O)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1.
What is the InChIKey of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid?
The InChIKey is RZQHPKFXPAYSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl5N3O4/c1-11-7-15(32-24(36)37)5-6-18(11)33-22(34)12-3-2-4-14(8-12)31-23(35)20-19(25(20,29)30)13-9-16(26)21(28)17(27)10-13/h2-10,19-20,32H,1H3,(H,31,35)(H,33,34)(H,36,37).
What are the key properties of [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid?
[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid has a molecular weight of 601.70 g/mol, XLogP of 7.82, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid is sourced from PubChem (CID 122617921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).