methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide

C42H41BBrF4NO6 — CID 162004221

IUPACmethyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
SMILESCOC(=O)C1(c2cc(F)cc(Br)c2)CC1.Cc1ccc2ccccc2c1C(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C31H31BF3NO4.C11H10BrFO2/c1-20-10-13-22-8-6-7-9-25(22)27(20)28(37)36(19-24-16-17-26(38-24)31(33,34)35)18-21-11-14-23(15-12-21)32-39-29(2,3)30(4,5)40-32;1-15-10(14)11(2-3-11)7-4-8(12)6-9(13)5-7/h6-17H,18-19H2,1-5H3;4-6H,2-3H2,1H3
InChIKeyYSPMYTZTLQBDJH-UHFFFAOYSA-N
MW822.50 g/mol
LogP9.69
Rot. Bonds8

About methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide

methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide (PubChem CID 162004221) has the molecular formula C42H41BBrF4NO6 and a molecular weight of 822.50 g/mol. Its IUPAC name is methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Namemethyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
PubChem CID162004221
Molecular FormulaC42H41BBrF4NO6
Molecular Weight822.50 g/mol
Exact Mass821.21
IUPAC Namemethyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
SMILESCOC(=O)C1(c2cc(F)cc(Br)c2)CC1.Cc1ccc2ccccc2c1C(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C31H31BF3NO4.C11H10BrFO2/c1-20-10-13-22-8-6-7-9-25(22)27(20)28(37)36(19-24-16-17-26(38-24)31(33,34)35)18-21-11-14-23(15-12-21)32-39-29(2,3)30(4,5)40-32;1-15-10(14)11(2-3-11)7-4-8(12)6-9(13)5-7/h6-17H,18-19H2,1-5H3;4-6H,2-3H2,1H3
InChIKeyYSPMYTZTLQBDJH-UHFFFAOYSA-N
XLogP9.69
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.50
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide (CID 162004221) is methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide is COC(=O)C1(c2cc(F)cc(Br)c2)CC1.Cc1ccc2ccccc2c1C(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is YSPMYTZTLQBDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BF3NO4.C11H10BrFO2/c1-20-10-13-22-8-6-7-9-25(22)27(20)28(37)36(19-24-16-17-26(38-24)31(33,34)35)18-21-11-14-23(15-12-21)32-39-29(2,3)30(4,5)40-32;1-15-10(14)11(2-3-11)7-4-8(12)6-9(13)5-7/h6-17H,18-19H2,1-5H3;4-6H,2-3H2,1H3.
What are the key properties of methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide?
methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 822.50 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 162004221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).