5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C38H39N3O5S — CID 121356493

IUPAC5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cc12
InChIInChI=1S/C38H39N3O5S/c1-25-17-19-28(20-18-25)36-35(37(42)39-2)31-22-30(32(23-33(31)46-36)40(3)47(4,44)45)29-16-11-21-41(24-29)38(43)34(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-15,17-20,22-23,29,34H,11,16,21,24H2,1-4H3,(H,39,42)/t29-/m0/s1
InChIKeyYYFOCPVQYLHQTN-LJAQVGFWSA-N
MW649.81 g/mol
LogP6.70
Rot. Bonds8

About 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 121356493) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID121356493
Molecular FormulaC38H39N3O5S
Molecular Weight649.81 g/mol
Exact Mass649.26
IUPAC Name5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cc12
InChIInChI=1S/C38H39N3O5S/c1-25-17-19-28(20-18-25)36-35(37(42)39-2)31-22-30(32(23-33(31)46-36)40(3)47(4,44)45)29-16-11-21-41(24-29)38(43)34(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-15,17-20,22-23,29,34H,11,16,21,24H2,1-4H3,(H,39,42)/t29-/m0/s1
InChIKeyYYFOCPVQYLHQTN-LJAQVGFWSA-N
XLogP6.70
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 121356493) is 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)C(c4ccccc4)c4ccccc4)C3)cc12.
What is the InChIKey of 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is YYFOCPVQYLHQTN-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-25-17-19-28(20-18-25)36-35(37(42)39-2)31-22-30(32(23-33(31)46-36)40(3)47(4,44)45)29-16-11-21-41(24-29)38(43)34(26-12-7-5-8-13-26)27-14-9-6-10-15-27/h5-10,12-15,17-20,22-23,29,34H,11,16,21,24H2,1-4H3,(H,39,42)/t29-/m0/s1.
What are the key properties of 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 649.81 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(2,2-diphenylacetyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121356493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).