2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide

C21H12Cl5FN4O2 — CID 122619229

IUPAC2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
SMILESO=C(Nc1ncc(F)cn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H12Cl5FN4O2/c22-10-3-9(4-11(23)5-10)16-17(21(16,25)26)19(33)30-13-1-2-15(24)14(6-13)18(32)31-20-28-7-12(27)8-29-20/h1-8,16-17H,(H,30,33)(H,28,29,31,32)
InChIKeyKTSIVGFXHDOMDT-UHFFFAOYSA-N
MW548.62 g/mol
LogP6.35
Rot. Bonds5

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide (PubChem CID 122619229) has the molecular formula C21H12Cl5FN4O2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
PubChem CID122619229
Molecular FormulaC21H12Cl5FN4O2
Molecular Weight548.62 g/mol
Exact Mass545.94
IUPAC Name2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
SMILESO=C(Nc1ncc(F)cn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H12Cl5FN4O2/c22-10-3-9(4-11(23)5-10)16-17(21(16,25)26)19(33)30-13-1-2-15(24)14(6-13)18(32)31-20-28-7-12(27)8-29-20/h1-8,16-17H,(H,30,33)(H,28,29,31,32)
InChIKeyKTSIVGFXHDOMDT-UHFFFAOYSA-N
XLogP6.35
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4,6-trifluorophenyl)benzamide
CID 122617537
N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618175
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-difluorophenyl)benzamide
CID 175355875
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122617526
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 122630358
2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 146269473
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122619381
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide
CID 122617301
N-(2-amino-5-fluorophenyl)-2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 131991526
2,2-dichloro-N-[4-chloro-3-[2-(3,5-difluoro-2-pyridinyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 147869881
2-chloro-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 146269472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?
The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide (CID 122619229) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide is O=C(Nc1ncc(F)cn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?
The InChIKey is KTSIVGFXHDOMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl5FN4O2/c22-10-3-9(4-11(23)5-10)16-17(21(16,25)26)19(33)30-13-1-2-15(24)14(6-13)18(32)31-20-28-7-12(27)8-29-20/h1-8,16-17H,(H,30,33)(H,28,29,31,32).
What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide has a molecular weight of 548.62 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide is sourced from PubChem (CID 122619229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).