2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C21H16Cl5F3N2O2 — CID 165144907

IUPAC2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(CC(F)(F)F)C(=O)Nc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H16Cl5F3N2O2/c1-9(8-20(27,28)29)18(32)31-15-7-13(2-3-14(15)24)30-19(33)17-16(21(17,25)26)10-4-11(22)6-12(23)5-10/h2-7,9,16-17H,8H2,1H3,(H,30,33)(H,31,32)
InChIKeyITJPDSXZCFCEGX-UHFFFAOYSA-N
MW562.63 g/mol
LogP7.70
Rot. Bonds6

About 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 165144907) has the molecular formula C21H16Cl5F3N2O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID165144907
Molecular FormulaC21H16Cl5F3N2O2
Molecular Weight562.63 g/mol
Exact Mass559.96
IUPAC Name2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCC(CC(F)(F)F)C(=O)Nc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C21H16Cl5F3N2O2/c1-9(8-20(27,28)29)18(32)31-15-7-13(2-3-14(15)24)30-19(33)17-16(21(17,25)26)10-4-11(22)6-12(23)5-10/h2-7,9,16-17H,8H2,1H3,(H,30,33)(H,31,32)
InChIKeyITJPDSXZCFCEGX-UHFFFAOYSA-N
XLogP7.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 57.70
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

2,2-dichloro-N-[4-chloro-3-[(2-chloro-2,2-difluoroacetyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 167224990
trans-(1R,3R)-N-[3-(butanoylamino)-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 165144594
N-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 167225124
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]benzamide
CID 122621057
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[(2R)-1-(3,3,3-trifluoropropylsulfinyl)propan-2-yl]benzamide
CID 122621520
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(2,2-difluorocyclopropanecarbonyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 165144702
N-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 165144671
2,2-dichloro-N-[4-chloro-3-(8,8,8-trifluoro-5-oxooctanoyl)phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 147063227
N-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-4-fluoro-2-methylbenzamide
CID 165144570
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylpropyl)benzamide
CID 122621475
N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2,4-difluorobenzamide
CID 165144557
trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140859627

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 165144907) is 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CC(CC(F)(F)F)C(=O)Nc1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is ITJPDSXZCFCEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl5F3N2O2/c1-9(8-20(27,28)29)18(32)31-15-7-13(2-3-14(15)24)30-19(33)17-16(21(17,25)26)10-4-11(22)6-12(23)5-10/h2-7,9,16-17H,8H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?
2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[4-chloro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165144907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).