(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate

C31H26BrCl4N3O4 — CID 138652457

IUPAC(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
SMILESC=C1CCC1(C)OC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Br)c4)C3(Cl)Cl)ccc2Cl)c(C)c1
InChIInChI=1S/C31H26BrCl4N3O4/c1-15-10-20(38-29(42)43-30(3)9-8-16(30)2)5-7-24(15)39-27(40)22-14-21(4-6-23(22)34)37-28(41)26-25(31(26,35)36)17-11-18(32)13-19(33)12-17/h4-7,10-14,25-26H,2,8-9H2,1,3H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyYOTFULPFWQGWAF-UHFFFAOYSA-N
MW726.28 g/mol
LogP9.50
Rot. Bonds7

About (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate

(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate (PubChem CID 138652457) has the molecular formula C31H26BrCl4N3O4 and a molecular weight of 726.28 g/mol. Its IUPAC name is (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate.

Molecular Properties

Compound Name(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
PubChem CID138652457
Molecular FormulaC31H26BrCl4N3O4
Molecular Weight726.28 g/mol
Exact Mass722.99
IUPAC Name(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
SMILESC=C1CCC1(C)OC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Br)c4)C3(Cl)Cl)ccc2Cl)c(C)c1
InChIInChI=1S/C31H26BrCl4N3O4/c1-15-10-20(38-29(42)43-30(3)9-8-16(30)2)5-7-24(15)39-27(40)22-14-21(4-6-23(22)34)37-28(41)26-25(31(26,35)36)17-11-18(32)13-19(33)12-17/h4-7,10-14,25-26H,2,8-9H2,1,3H3,(H,37,41)(H,38,42)(H,39,40)
InChIKeyYOTFULPFWQGWAF-UHFFFAOYSA-N
XLogP9.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.28
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
CID 122630257
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
N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140859901
N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892
(1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate
CID 166992614
N-(3-bromo-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134417984
(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate
CID 154957622
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-dimethyl-4-nitrophenyl)benzamide
CID 162206774
N-(4-amino-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 122618458
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-difluorophenyl)benzamide
CID 175355875

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?
The IUPAC name of (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate (CID 138652457) is (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate.
What is the SMILES notation for (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?
The canonical SMILES for (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate is C=C1CCC1(C)OC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Br)c4)C3(Cl)Cl)ccc2Cl)c(C)c1.
What is the InChIKey of (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?
The InChIKey is YOTFULPFWQGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrCl4N3O4/c1-15-10-20(38-29(42)43-30(3)9-8-16(30)2)5-7-24(15)39-27(40)22-14-21(4-6-23(22)34)37-28(41)26-25(31(26,35)36)17-11-18(32)13-19(33)12-17/h4-7,10-14,25-26H,2,8-9H2,1,3H3,(H,37,41)(H,38,42)(H,39,40).
What are the key properties of (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate?
(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate has a molecular weight of 726.28 g/mol, XLogP of 9.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate is sourced from PubChem (CID 138652457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).