2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide

C26H19Cl4FN2O2 — CID 122617647

IUPAC2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
SMILESC=Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)N(C)c4ccc(F)cc4)c3)C2(Cl)Cl)cc1Cl
InChIInChI=1S/C26H19Cl4FN2O2/c1-3-14-4-5-15(12-21(14)28)22-23(26(22,29)30)24(34)32-17-8-11-20(27)19(13-17)25(35)33(2)18-9-6-16(31)7-10-18/h3-13,22-23H,1H2,2H3,(H,32,34)/t22-,23+/m1/s1
InChIKeyPZVVDMBIZGOJDW-PKTZIBPZSA-N
MW552.26 g/mol
LogP7.58
Rot. Bonds6

About 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (PubChem CID 122617647) has the molecular formula C26H19Cl4FN2O2 and a molecular weight of 552.26 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
PubChem CID122617647
Molecular FormulaC26H19Cl4FN2O2
Molecular Weight552.26 g/mol
Exact Mass550.02
IUPAC Name2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
SMILESC=Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)N(C)c4ccc(F)cc4)c3)C2(Cl)Cl)cc1Cl
InChIInChI=1S/C26H19Cl4FN2O2/c1-3-14-4-5-15(12-21(14)28)22-23(26(22,29)30)24(34)32-17-8-11-20(27)19(13-17)25(35)33(2)18-9-6-16(31)7-10-18/h3-13,22-23H,1H2,2H3,(H,32,34)/t22-,23+/m1/s1
InChIKeyPZVVDMBIZGOJDW-PKTZIBPZSA-N
XLogP7.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.26
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(4-chloro-3-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
CID 122617816
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
CID 122618448
5-[[(1S,3S)-3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(4-fluorophenyl)-N-methylbenzamide
CID 122618370
2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
CID 122619409
5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluoro-N-methylbenzamide
CID 122618398
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
CID 134413150
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-N-methylbenzamide
CID 122619008
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-methylphenyl)-N-methylbenzamide
CID 122618656
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-fluoro-N-methyl-N-phenylbenzamide
CID 122617932
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-chloro-3-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122618686
2-chloro-5-[[2,2-dichloro-3-(3,5-dichloro-4-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122617547
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichloro-4-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122617550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide?
The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (CID 122617647) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.
What is the SMILES notation for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide?
The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is C=Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)N(C)c4ccc(F)cc4)c3)C2(Cl)Cl)cc1Cl.
What is the InChIKey of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide?
The InChIKey is PZVVDMBIZGOJDW-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H19Cl4FN2O2/c1-3-14-4-5-15(12-21(14)28)22-23(26(22,29)30)24(34)32-17-8-11-20(27)19(13-17)25(35)33(2)18-9-6-16(31)7-10-18/h3-13,22-23H,1H2,2H3,(H,32,34)/t22-,23+/m1/s1.
What are the key properties of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide?
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide has a molecular weight of 552.26 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-ethenylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 122617647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).