5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide

C23H13BrCl4F2N2O2 — CID 122619382

IUPAC5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(NC(=O)[C@@H]2C(c3cc(Cl)cc(Cl)c3)[C@]2(Cl)Br)ccc1Cl
InChIInChI=1S/C23H13BrCl4F2N2O2/c24-23(28)18(10-6-11(25)8-12(26)7-10)19(23)22(34)31-13-4-5-15(27)14(9-13)21(33)32-20-16(29)2-1-3-17(20)30/h1-9,18-19H,(H,31,34)(H,32,33)/t18?,19-,23+/m0/s1
InChIKeyYUPHHRBPEBKFCW-HXCXSPQYSA-N
MW609.08 g/mol
LogP7.86
Rot. Bonds5

About 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide

5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide (PubChem CID 122619382) has the molecular formula C23H13BrCl4F2N2O2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide
PubChem CID122619382
Molecular FormulaC23H13BrCl4F2N2O2
Molecular Weight609.08 g/mol
Exact Mass605.89
IUPAC Name5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(NC(=O)[C@@H]2C(c3cc(Cl)cc(Cl)c3)[C@]2(Cl)Br)ccc1Cl
InChIInChI=1S/C23H13BrCl4F2N2O2/c24-23(28)18(10-6-11(25)8-12(26)7-10)19(23)22(34)31-13-4-5-15(27)14(9-13)21(33)32-20-16(29)2-1-3-17(20)30/h1-9,18-19H,(H,31,34)(H,32,33)/t18?,19-,23+/m0/s1
InChIKeyYUPHHRBPEBKFCW-HXCXSPQYSA-N
XLogP7.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 57.86
H-Bond Donors ≤ 52
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-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122619381
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122618613
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122618610
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4,6-trifluorophenyl)benzamide
CID 122617537
2-chloro-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122617362
N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140860060
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618979
N-(3-bromo-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134417984
2-chloro-5-[[2-chloro-3-(3,5-dichlorophenyl)-2-fluorocyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122619150
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-difluorophenyl)benzamide
CID 175355875
N-(3-amino-2,4,5,6-tetrafluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140859799

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide (CID 122619382) is 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide is O=C(Nc1c(F)cccc1F)c1cc(NC(=O)[C@@H]2C(c3cc(Cl)cc(Cl)c3)[C@]2(Cl)Br)ccc1Cl.
What is the InChIKey of 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide?
The InChIKey is YUPHHRBPEBKFCW-HXCXSPQYSA-N. The full InChI is InChI=1S/C23H13BrCl4F2N2O2/c24-23(28)18(10-6-11(25)8-12(26)7-10)19(23)22(34)31-13-4-5-15(27)14(9-13)21(33)32-20-16(29)2-1-3-17(20)30/h1-9,18-19H,(H,31,34)(H,32,33)/t18?,19-,23+/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide?
5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide has a molecular weight of 609.08 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-bromo-2-chloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-chloro-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 122619382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).