4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate

C111H132FN5O16S3 — CID 161202629

IUPAC4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate
SMILESCC(C)C(=O)N(CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)C(C(=O)O)c1ccc(F)cc1.COC(=O)c1ccc2ccccc2c1.CS(=O)(=O)N1CCC(Cc2ccccc2)CC1.O=C(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1.O=S(=O)(C#Cc1ccc2ccccc2c1)N1CCC(Cc2ccccc2)CC1.c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C26H38FNO7.C24H25NO3S.C24H23NO2S.C13H19NO2S.C12H17N.C12H10O2/c1-16(2)23(30)28(22(24(31)32)17-8-10-18(27)11-9-17)13-12-19-14-20(34-26(6,7)33-19)15-21(29)35-25(3,4)5;26-24(23-11-10-21-8-4-5-9-22(21)17-23)18-29(27,28)25-14-12-20(13-15-25)16-19-6-2-1-3-7-19;26-28(27,17-14-21-10-11-23-8-4-5-9-24(23)19-21)25-15-12-22(13-16-25)18-20-6-2-1-3-7-20;1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h8-11,16,19-20,22H,12-15H2,1-7H3,(H,31,32);1-11,17,20H,12-16,18H2;1-11,19,22H,12-13,15-16,18H2;2-6,13H,7-11H2,1H3;1-5,12-13H,6-10H2;2-8H,1H3/t19-,20-,22?;;;;;/m1...../s1
InChIKeyUVEKTIXPODDBKV-CFJUQTLNSA-N
MW1907.49 g/mol
LogP19.96
Rot. Bonds24

About 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate

4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate (PubChem CID 161202629) has the molecular formula C111H132FN5O16S3 and a molecular weight of 1907.49 g/mol. Its IUPAC name is 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate
PubChem CID161202629
Molecular FormulaC111H132FN5O16S3
Molecular Weight1907.49 g/mol
Exact Mass1905.88
IUPAC Name4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate
SMILESCC(C)C(=O)N(CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)C(C(=O)O)c1ccc(F)cc1.COC(=O)c1ccc2ccccc2c1.CS(=O)(=O)N1CCC(Cc2ccccc2)CC1.O=C(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1.O=S(=O)(C#Cc1ccc2ccccc2c1)N1CCC(Cc2ccccc2)CC1.c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C26H38FNO7.C24H25NO3S.C24H23NO2S.C13H19NO2S.C12H17N.C12H10O2/c1-16(2)23(30)28(22(24(31)32)17-8-10-18(27)11-9-17)13-12-19-14-20(34-26(6,7)33-19)15-21(29)35-25(3,4)5;26-24(23-11-10-21-8-4-5-9-22(21)17-23)18-29(27,28)25-14-12-20(13-15-25)16-19-6-2-1-3-7-19;26-28(27,17-14-21-10-11-23-8-4-5-9-24(23)19-21)25-15-12-22(13-16-25)18-20-6-2-1-3-7-20;1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h8-11,16,19-20,22H,12-15H2,1-7H3,(H,31,32);1-11,17,20H,12-16,18H2;1-11,19,22H,12-13,15-16,18H2;2-6,13H,7-11H2,1H3;1-5,12-13H,6-10H2;2-8H,1H3/t19-,20-,22?;;;;;/m1...../s1
InChIKeyUVEKTIXPODDBKV-CFJUQTLNSA-N
XLogP19.96
TPSA269.91 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.49
LogP ≤ 519.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate?
The IUPAC name of 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate (CID 161202629) is 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate.
What is the SMILES notation for 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate?
The canonical SMILES for 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate is CC(C)C(=O)N(CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)C(C(=O)O)c1ccc(F)cc1.COC(=O)c1ccc2ccccc2c1.CS(=O)(=O)N1CCC(Cc2ccccc2)CC1.O=C(CS(=O)(=O)N1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1.O=S(=O)(C#Cc1ccc2ccccc2c1)N1CCC(Cc2ccccc2)CC1.c1ccc(CC2CCNCC2)cc1.
What is the InChIKey of 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate?
The InChIKey is UVEKTIXPODDBKV-CFJUQTLNSA-N. The full InChI is InChI=1S/C26H38FNO7.C24H25NO3S.C24H23NO2S.C13H19NO2S.C12H17N.C12H10O2/c1-16(2)23(30)28(22(24(31)32)17-8-10-18(27)11-9-17)13-12-19-14-20(34-26(6,7)33-19)15-21(29)35-25(3,4)5;26-24(23-11-10-21-8-4-5-9-22(21)17-23)18-29(27,28)25-14-12-20(13-15-25)16-19-6-2-1-3-7-19;26-28(27,17-14-21-10-11-23-8-4-5-9-24(23)19-21)25-15-12-22(13-16-25)18-20-6-2-1-3-7-20;1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h8-11,16,19-20,22H,12-15H2,1-7H3,(H,31,32);1-11,17,20H,12-16,18H2;1-11,19,22H,12-13,15-16,18H2;2-6,13H,7-11H2,1H3;1-5,12-13H,6-10H2;2-8H,1H3/t19-,20-,22?;;;;;/m1...../s1.
What are the key properties of 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate?
4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate has a molecular weight of 1907.49 g/mol, XLogP of 19.96, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methylsulfonylpiperidine;4-benzyl-1-(2-naphthalen-2-ylethynylsulfonyl)piperidine;4-benzylpiperidine;2-(4-benzylpiperidin-1-yl)sulfonyl-1-naphthalen-2-ylethanone;2-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-(2-methylpropanoyl)amino]-2-(4-fluorophenyl)acetic acid;methyl naphthalene-2-carboxylate is sourced from PubChem (CID 161202629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).