5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide

C23H13Cl4F3N2O2 — CID 122618472

IUPAC5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F
InChIInChI=1S/C23H13Cl4F3N2O2/c24-14-4-1-10(7-15(14)25)19-20(23(19,26)27)22(34)31-12-3-5-16(29)13(9-12)21(33)32-18-6-2-11(28)8-17(18)30/h1-9,19-20H,(H,31,34)(H,32,33)/t19-,20+/m1/s1
InChIKeyMQVXSCVBQJZRKE-UXHICEINSA-N
MW548.18 g/mol
LogP7.19
Rot. Bonds5

About 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide

5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide (PubChem CID 122618472) has the molecular formula C23H13Cl4F3N2O2 and a molecular weight of 548.18 g/mol. Its IUPAC name is 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide
PubChem CID122618472
Molecular FormulaC23H13Cl4F3N2O2
Molecular Weight548.18 g/mol
Exact Mass545.97
IUPAC Name5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)cc1F)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F
InChIInChI=1S/C23H13Cl4F3N2O2/c24-14-4-1-10(7-15(14)25)19-20(23(19,26)27)22(34)31-12-3-5-16(29)13(9-12)21(33)32-18-6-2-11(28)8-17(18)30/h1-9,19-20H,(H,31,34)(H,32,33)/t19-,20+/m1/s1
InChIKeyMQVXSCVBQJZRKE-UXHICEINSA-N
XLogP7.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.18
LogP ≤ 57.19
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-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 138653329
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide
CID 122618971
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617858
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617526
N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618387
2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122618392
2-chloro-5-[[2,2-dichloro-3-[4-chloro-3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122618490
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 140860195
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618900
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138652504
5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-fluorobenzamide
CID 140860003
N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618024

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide?
The IUPAC name of 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide (CID 122618472) is 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide?
The canonical SMILES for 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide is O=C(Nc1ccc(F)cc1F)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1F.
What is the InChIKey of 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide?
The InChIKey is MQVXSCVBQJZRKE-UXHICEINSA-N. The full InChI is InChI=1S/C23H13Cl4F3N2O2/c24-14-4-1-10(7-15(14)25)19-20(23(19,26)27)22(34)31-12-3-5-16(29)13(9-12)21(33)32-18-6-2-11(28)8-17(18)30/h1-9,19-20H,(H,31,34)(H,32,33)/t19-,20+/m1/s1.
What are the key properties of 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide?
5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide has a molecular weight of 548.18 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide is sourced from PubChem (CID 122618472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).