(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate

C30H26Cl5N3O4 — CID 154957622

IUPAC(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OC2(C)CCC2)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1
InChIInChI=1S/C30H26Cl5N3O4/c1-15-11-19(37-28(41)42-29(2)9-4-10-29)7-8-22(15)38-26(39)16-5-3-6-18(12-16)36-27(40)24-23(30(24,34)35)17-13-20(31)25(33)21(32)14-17/h3,5-8,11-14,23-24H,4,9-10H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyCVBASMJVVKHLNH-UHFFFAOYSA-N
MW669.82 g/mol
LogP9.22
Rot. Bonds7

About (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate

(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate (PubChem CID 154957622) has the molecular formula C30H26Cl5N3O4 and a molecular weight of 669.82 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate.

Molecular Properties

Compound Name(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate
PubChem CID154957622
Molecular FormulaC30H26Cl5N3O4
Molecular Weight669.82 g/mol
Exact Mass667.04
IUPAC Name(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OC2(C)CCC2)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1
InChIInChI=1S/C30H26Cl5N3O4/c1-15-11-19(37-28(41)42-29(2)9-4-10-29)7-8-22(15)38-26(39)16-5-3-6-18(12-16)36-27(40)24-23(30(24,34)35)17-13-20(31)25(33)21(32)14-17/h3,5-8,11-14,23-24H,4,9-10H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)
InChIKeyCVBASMJVVKHLNH-UHFFFAOYSA-N
XLogP9.22
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamic acid
CID 122617921
[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl] N-tert-butylcarbamate
CID 175132659
(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
(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
(1-methyl-2-methylidenecyclobutyl) N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
CID 138652457
N-cyclopropyl-3-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122615693
tert-butyl N-[4-[[5-[[3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-3-methylphenyl]carbamate
CID 122630257
N-(2-cyano-4-fluorophenyl)-3-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618171
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-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617858
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138653301

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate?
The IUPAC name of (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate (CID 154957622) is (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate.
What is the SMILES notation for (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate?
The canonical SMILES for (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate is Cc1cc(NC(=O)OC2(C)CCC2)ccc1NC(=O)c1cccc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)c1.
What is the InChIKey of (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate?
The InChIKey is CVBASMJVVKHLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl5N3O4/c1-15-11-19(37-28(41)42-29(2)9-4-10-29)7-8-22(15)38-26(39)16-5-3-6-18(12-16)36-27(40)24-23(30(24,34)35)17-13-20(31)25(33)21(32)14-17/h3,5-8,11-14,23-24H,4,9-10H2,1-2H3,(H,36,40)(H,37,41)(H,38,39).
What are the key properties of (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate?
(1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate has a molecular weight of 669.82 g/mol, XLogP of 9.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) N-[4-[[3-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]carbamate is sourced from PubChem (CID 154957622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).