5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

C63H70B2F6N4O13S2 — CID 87944744

IUPAC5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC(COCc3ccccc3)CB3OC(C)(C)C(C)(C)O3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C38H44BF3N2O7S.C25H26BF3N2O6S/c1-36(2)37(3,4)51-39(50-36)20-25(23-48-22-24-10-8-7-9-11-24)21-44(52(6,46)47)31-19-32-30(18-29(31)26-12-13-26)33(35(45)43-5)34(49-32)27-14-16-28(17-15-27)38(40,41)42;1-30-24(32)22-19-9-18(15-3-4-15)20(31(38(2,34)35)12-14-11-26(33)36-13-14)10-21(19)37-23(22)16-5-7-17(8-6-16)25(27,28)29/h7-11,14-19,25-26H,12-13,20-23H2,1-6H3,(H,43,45);5-10,14-15,33H,3-4,11-13H2,1-2H3,(H,30,32)
InChIKeyVYOZMYRVWKGIMJ-UHFFFAOYSA-N
MW1291.01 g/mol
LogP12.30
Rot. Bonds20

About 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide

5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 87944744) has the molecular formula C63H70B2F6N4O13S2 and a molecular weight of 1291.01 g/mol. Its IUPAC name is 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
PubChem CID87944744
Molecular FormulaC63H70B2F6N4O13S2
Molecular Weight1291.01 g/mol
Exact Mass1290.45
IUPAC Name5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC(COCc3ccccc3)CB3OC(C)(C)C(C)(C)O3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C38H44BF3N2O7S.C25H26BF3N2O6S/c1-36(2)37(3,4)51-39(50-36)20-25(23-48-22-24-10-8-7-9-11-24)21-44(52(6,46)47)31-19-32-30(18-29(31)26-12-13-26)33(35(45)43-5)34(49-32)27-14-16-28(17-15-27)38(40,41)42;1-30-24(32)22-19-9-18(15-3-4-15)20(31(38(2,34)35)12-14-11-26(33)36-13-14)10-21(19)37-23(22)16-5-7-17(8-6-16)25(27,28)29/h7-11,14-19,25-26H,12-13,20-23H2,1-6H3,(H,43,45);5-10,14-15,33H,3-4,11-13H2,1-2H3,(H,30,32)
InChIKeyVYOZMYRVWKGIMJ-UHFFFAOYSA-N
XLogP12.30
TPSA216.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.01
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide (CID 87944744) is 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC(COCc3ccccc3)CB3OC(C)(C)C(C)(C)O3)S(C)(=O)=O)c(C3CC3)cc12.CNC(=O)c1c(-c2ccc(C(F)(F)F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is VYOZMYRVWKGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44BF3N2O7S.C25H26BF3N2O6S/c1-36(2)37(3,4)51-39(50-36)20-25(23-48-22-24-10-8-7-9-11-24)21-44(52(6,46)47)31-19-32-30(18-29(31)26-12-13-26)33(35(45)43-5)34(49-32)27-14-16-28(17-15-27)38(40,41)42;1-30-24(32)22-19-9-18(15-3-4-15)20(31(38(2,34)35)12-14-11-26(33)36-13-14)10-21(19)37-23(22)16-5-7-17(8-6-16)25(27,28)29/h7-11,14-19,25-26H,12-13,20-23H2,1-6H3,(H,43,45);5-10,14-15,33H,3-4,11-13H2,1-2H3,(H,30,32).
What are the key properties of 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide?
5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 1291.01 g/mol, XLogP of 12.30, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide;5-cyclopropyl-N-methyl-6-[methylsulfonyl-[2-(phenylmethoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87944744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).