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

C33H31F2N3O5S — CID 159810033

IUPACN-[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
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12
InChIInChI=1S/C33H31F2N3O5S/c1-4-28(39)31-26-16-25(22-6-5-15-38(19-22)33-36-18-30(43-33)20-7-11-23(34)12-8-20)27(37(2)44(3,40)41)17-29(26)42-32(31)21-9-13-24(35)14-10-21/h7-14,16-18,22H,4-6,15,19H2,1-3H3/t22-/m0/s1
InChIKeyNZYKKPCIUGYIPP-QFIPXVFZSA-N
MW619.69 g/mol
LogP7.41
Rot. Bonds8

About 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

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 (PubChem CID 159810033) has the molecular formula C33H31F2N3O5S and a molecular weight of 619.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159810033
Molecular FormulaC33H31F2N3O5S
Molecular Weight619.69 g/mol
Exact Mass619.20
IUPAC NameN-[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
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12
InChIInChI=1S/C33H31F2N3O5S/c1-4-28(39)31-26-16-25(22-6-5-15-38(19-22)33-36-18-30(43-33)20-7-11-23(34)12-8-20)27(37(2)44(3,40)41)17-29(26)42-32(31)21-9-13-24(35)14-10-21/h7-14,16-18,22H,4-6,15,19H2,1-3H3/t22-/m0/s1
InChIKeyNZYKKPCIUGYIPP-QFIPXVFZSA-N
XLogP7.41
TPSA96.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
2-(4-fluorophenyl)-5-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 121356422
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
5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 121356515
6-(dimethylamino)-5-[(3S)-1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 144763882
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
5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055973
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-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157072330
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121356498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(c4ncc(-c5ccc(F)cc5)o4)C3)cc12.
What is the InChIKey of 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?
The InChIKey is NZYKKPCIUGYIPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31F2N3O5S/c1-4-28(39)31-26-16-25(22-6-5-15-38(19-22)33-36-18-30(43-33)20-7-11-23(34)12-8-20)27(37(2)44(3,40)41)17-29(26)42-32(31)21-9-13-24(35)14-10-21/h7-14,16-18,22H,4-6,15,19H2,1-3H3/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 619.69 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159810033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).