N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C34H33F2N3O5S — CID 159038396

IUPACN-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cc5c(F)cccc5n4C)C3)cc12
InChIInChI=1S/C34H33F2N3O5S/c1-5-30(40)32-25-16-23(28(38(3)45(4,42)43)18-31(25)44-33(32)20-11-13-22(35)14-12-20)21-8-7-15-39(19-21)34(41)29-17-24-26(36)9-6-10-27(24)37(29)2/h6,9-14,16-18,21H,5,7-8,15,19H2,1-4H3/t21-/m0/s1
InChIKeyYKIOWLUJKSHSLD-NRFANRHFSA-N
MW633.72 g/mol
LogP6.88
Rot. Bonds7

About N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 159038396) has the molecular formula C34H33F2N3O5S and a molecular weight of 633.72 g/mol. Its IUPAC name is N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID159038396
Molecular FormulaC34H33F2N3O5S
Molecular Weight633.72 g/mol
Exact Mass633.21
IUPAC NameN-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cc5c(F)cccc5n4C)C3)cc12
InChIInChI=1S/C34H33F2N3O5S/c1-5-30(40)32-25-16-23(28(38(3)45(4,42)43)18-31(25)44-33(32)20-11-13-22(35)14-12-20)21-8-7-15-39(19-21)34(41)29-17-24-26(36)9-6-10-27(24)37(29)2/h6,9-14,16-18,21H,5,7-8,15,19H2,1-4H3/t21-/m0/s1
InChIKeyYKIOWLUJKSHSLD-NRFANRHFSA-N
XLogP6.88
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)-5-[(3R)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 159810033
5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87054989
N-[5-[(3S)-1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157451335
2-(4-fluorophenyl)-5-[(3R)-1-(indolizine-2-carbonyl)piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348609
5-[(3R)-1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 138496840
5-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121348575
2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
N-methyl-5-[(3R)-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 126486164
5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056050
2-(4-fluorophenyl)-N-methyl-5-[1-(4-methyl-2,3-dihydrothieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 123891068
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
2-(4-fluorophenyl)-5-[(3S)-1-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87056136

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 159038396) is N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(C(=O)c4cc5c(F)cccc5n4C)C3)cc12.
What is the InChIKey of N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is YKIOWLUJKSHSLD-NRFANRHFSA-N. The full InChI is InChI=1S/C34H33F2N3O5S/c1-5-30(40)32-25-16-23(28(38(3)45(4,42)43)18-31(25)44-33(32)20-11-13-22(35)14-12-20)21-8-7-15-39(19-21)34(41)29-17-24-26(36)9-6-10-27(24)37(29)2/h6,9-14,16-18,21H,5,7-8,15,19H2,1-4H3/t21-/m0/s1.
What are the key properties of N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 633.72 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-1-(4-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159038396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).