N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide

C27H20Cl6N2O3 — CID 160678086

IUPACN-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)c1
InChIInChI=1S/C27H20Cl6N2O3/c1-12-7-16(34-13(2)36)4-3-14(12)10-22(37)18-11-17(5-6-19(18)28)35-26(38)24-23(27(24,32)33)15-8-20(29)25(31)21(30)9-15/h3-9,11,23-24H,10H2,1-2H3,(H,34,36)(H,35,38)
InChIKeyRNUAXGYXOJCMIC-UHFFFAOYSA-N
MW633.19 g/mol
LogP8.52
Rot. Bonds7

About N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide

N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 160678086) has the molecular formula C27H20Cl6N2O3 and a molecular weight of 633.19 g/mol. Its IUPAC name is N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
PubChem CID160678086
Molecular FormulaC27H20Cl6N2O3
Molecular Weight633.19 g/mol
Exact Mass629.96
IUPAC NameN-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(=O)Nc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)c1
InChIInChI=1S/C27H20Cl6N2O3/c1-12-7-16(34-13(2)36)4-3-14(12)10-22(37)18-11-17(5-6-19(18)28)35-26(38)24-23(27(24,32)33)15-8-20(29)25(31)21(30)9-15/h3-9,11,23-24H,10H2,1-2H3,(H,34,36)(H,35,38)
InChIKeyRNUAXGYXOJCMIC-UHFFFAOYSA-N
XLogP8.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.19
LogP ≤ 58.52
H-Bond Donors ≤ 52
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

(3R)-2,2-dichloro-N-(4-chloro-3-methylphenyl)-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 138653681
tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate
CID 149191664
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[2,4-difluoro-5-(2-oxopropyl)phenyl]acetyl]-5-methylphenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 149193956
N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 147965755
2,2-dichloro-N-[4-chloro-3-[2-(2,3,4-trifluorophenyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148562302
trans-(1R,3R)-N-[3-[2-(2-amino-4-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 149208417
2,2-dichloro-N-[4-chloro-3-[2-[2-fluoro-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148806850
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-[3-(3-cyclopropyl-2-oxopropyl)-2,4-difluorophenyl]acetyl]phenyl]-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 161046785
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[2-(2,4-difluorophenyl)acetyl]phenyl]-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 147715435
N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892
2,2-dichloro-N-[4-chloro-3-[2-[3-methyl-4-(methylamino)phenyl]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 148868341
N-[3-[2-(4-amino-2-fluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 160594940

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide (CID 160678086) is N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is CC(=O)Nc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)c(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)c1.
What is the InChIKey of N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is RNUAXGYXOJCMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl6N2O3/c1-12-7-16(34-13(2)36)4-3-14(12)10-22(37)18-11-17(5-6-19(18)28)35-26(38)24-23(27(24,32)33)15-8-20(29)25(31)21(30)9-15/h3-9,11,23-24H,10H2,1-2H3,(H,34,36)(H,35,38).
What are the key properties of N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide?
N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 633.19 g/mol, XLogP of 8.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-acetamido-2-methylphenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 160678086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).