2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide

C20H14Br2Cl3F3N2O2 — CID 138650541

IUPAC2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=CC1(CNc2ccc(Cl)c(C(=O)NCC(F)(F)F)c2)C(c2cc(Cl)cc(Cl)c2)C1(Br)Br
InChIInChI=1S/C20H14Br2Cl3F3N2O2/c21-20(22)16(10-3-11(23)5-12(24)4-10)18(20,9-31)7-29-13-1-2-15(25)14(6-13)17(32)30-8-19(26,27)28/h1-6,9,16,29H,7-8H2,(H,30,32)
InChIKeyNNLLLDYNQIOYIE-UHFFFAOYSA-N
MW637.50 g/mol
LogP6.82
Rot. Bonds7

About 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 138650541) has the molecular formula C20H14Br2Cl3F3N2O2 and a molecular weight of 637.50 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID138650541
Molecular FormulaC20H14Br2Cl3F3N2O2
Molecular Weight637.50 g/mol
Exact Mass633.84
IUPAC Name2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=CC1(CNc2ccc(Cl)c(C(=O)NCC(F)(F)F)c2)C(c2cc(Cl)cc(Cl)c2)C1(Br)Br
InChIInChI=1S/C20H14Br2Cl3F3N2O2/c21-20(22)16(10-3-11(23)5-12(24)4-10)18(20,9-31)7-29-13-1-2-15(25)14(6-13)17(32)30-8-19(26,27)28/h1-6,9,16,29H,7-8H2,(H,30,32)
InChIKeyNNLLLDYNQIOYIE-UHFFFAOYSA-N
XLogP6.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.50
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide (CID 138650541) is 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide is O=CC1(CNc2ccc(Cl)c(C(=O)NCC(F)(F)F)c2)C(c2cc(Cl)cc(Cl)c2)C1(Br)Br.
What is the InChIKey of 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NNLLLDYNQIOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2Cl3F3N2O2/c21-20(22)16(10-3-11(23)5-12(24)4-10)18(20,9-31)7-29-13-1-2-15(25)14(6-13)17(32)30-8-19(26,27)28/h1-6,9,16,29H,7-8H2,(H,30,32).
What are the key properties of 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide?
2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 637.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2,2-dibromo-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 138650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).