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

C21H15Cl5F3N3O3 — CID 140859627

IUPACtrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCN(NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C21H15Cl5F3N3O3/c1-32(15(33)8-20(27,28)29)31-18(34)13-7-12(2-3-14(13)24)30-19(35)17-16(21(17,25)26)9-4-10(22)6-11(23)5-9/h2-7,16-17H,8H2,1H3,(H,30,35)(H,31,34)/t16-,17+/m0/s1
InChIKeyMRUYSNVESNQLKX-DLBZAZTESA-N
MW591.63 g/mol
LogP6.23
Rot. Bonds5

About 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

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 (PubChem CID 140859627) has the molecular formula C21H15Cl5F3N3O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID140859627
Molecular FormulaC21H15Cl5F3N3O3
Molecular Weight591.63 g/mol
Exact Mass588.95
IUPAC Nametrans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESCN(NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C21H15Cl5F3N3O3/c1-32(15(33)8-20(27,28)29)31-18(34)13-7-12(2-3-14(13)24)30-19(35)17-16(21(17,25)26)9-4-10(22)6-11(23)5-9/h2-7,16-17H,8H2,1H3,(H,30,35)(H,31,34)/t16-,17+/m0/s1
InChIKeyMRUYSNVESNQLKX-DLBZAZTESA-N
XLogP6.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[4-chloro-3-[[methyl(3,3,3-trifluoropropanoyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418029
2,2-dichloro-N-[4-chloro-3-[[methyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418022
trans-(1R,3R)-N-[3-[[acetyl(methyl)amino]carbamoyl]-4-chlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140860175
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide
CID 122617818
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2,2,2-trifluoroethylsulfinyl)phenyl]benzamide
CID 122618288
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-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 122618630
2,2-dichloro-N-[4-chloro-3-[[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418389
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[3-oxo-3-(3,3,3-trifluoropropylamino)propyl]benzamide
CID 134418577
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
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-[(N,3-dimethylanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 140859744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)C(=O)CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MRUYSNVESNQLKX-DLBZAZTESA-N. The full InChI is InChI=1S/C21H15Cl5F3N3O3/c1-32(15(33)8-20(27,28)29)31-18(34)13-7-12(2-3-14(13)24)30-19(35)17-16(21(17,25)26)9-4-10(22)6-11(23)5-9/h2-7,16-17H,8H2,1H3,(H,30,35)(H,31,34)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 591.63 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140859627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).