2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C17H9Cl3F4N2O3 — CID 165144684

IUPAC2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C17H9Cl3F4N2O3/c18-10-3-2-8(6-12(10)26(28)29)25-15(27)14-13(16(14,19)20)7-1-4-11(21)9(5-7)17(22,23)24/h1-6,13-14H,(H,25,27)
InChIKeyPPJGEXCWJWNMKY-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.93
Rot. Bonds4

About 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 165144684) has the molecular formula C17H9Cl3F4N2O3 and a molecular weight of 471.62 g/mol. Its IUPAC name is 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID165144684
Molecular FormulaC17H9Cl3F4N2O3
Molecular Weight471.62 g/mol
Exact Mass469.96
IUPAC Name2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C17H9Cl3F4N2O3/c18-10-3-2-8(6-12(10)26(28)29)25-15(27)14-13(16(14,19)20)7-1-4-11(21)9(5-7)17(22,23)24/h1-6,13-14H,(H,25,27)
InChIKeyPPJGEXCWJWNMKY-UHFFFAOYSA-N
XLogP5.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 165144653
2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 122618392
4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide
CID 165144790
N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 139571364
N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-5,6-difluoropyridine-3-carboxamide
CID 165144642
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide
CID 122618889
4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide
CID 165144868
N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 140860138
N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 140859873
tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140860332
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[3-(2,2-difluoropropanoylamino)-2,4-difluorophenyl]benzamide
CID 140859879
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid
CID 140860309

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 165144684) is 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1C(c2ccc(F)c(C(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PPJGEXCWJWNMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3F4N2O3/c18-10-3-2-8(6-12(10)26(28)29)25-15(27)14-13(16(14,19)20)7-1-4-11(21)9(5-7)17(22,23)24/h1-6,13-14H,(H,25,27).
What are the key properties of 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(4-chloro-3-nitrophenyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 165144684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).