benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide

C31H33F3N2O5S — CID 123618452

IUPACbenzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C(F)(F)F.Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OCc3ccccc3)CC1)C2
InChIInChI=1S/C23H25NO3.C8H8F3NO2S/c1-17-7-8-19-14-23(15-21(25)20(19)13-17)9-11-24(12-10-23)22(26)27-16-18-5-3-2-4-6-18;1-12(7-5-3-2-4-6-7)15(13,14)8(9,10)11/h2-8,13H,9-12,14-16H2,1H3;2-6H,1H3
InChIKeyVNWGGRADCITRLF-UHFFFAOYSA-N
MW602.68 g/mol
LogP6.52
Rot. Bonds4

About benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide

benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide (PubChem CID 123618452) has the molecular formula C31H33F3N2O5S and a molecular weight of 602.68 g/mol. Its IUPAC name is benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide.

Molecular Properties

Compound Namebenzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide
PubChem CID123618452
Molecular FormulaC31H33F3N2O5S
Molecular Weight602.68 g/mol
Exact Mass602.21
IUPAC Namebenzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)C(F)(F)F.Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OCc3ccccc3)CC1)C2
InChIInChI=1S/C23H25NO3.C8H8F3NO2S/c1-17-7-8-19-14-23(15-21(25)20(19)13-17)9-11-24(12-10-23)22(26)27-16-18-5-3-2-4-6-18;1-12(7-5-3-2-4-6-7)15(13,14)8(9,10)11/h2-8,13H,9-12,14-16H2,1H3;2-6H,1H3
InChIKeyVNWGGRADCITRLF-UHFFFAOYSA-N
XLogP6.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 123455866
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
CID 154873938
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324864
benzyl 2-prop-2-ynylidene-7-azaspiro[3.5]nonane-7-carboxylate
CID 142325029
benzyl 4-[4-(methanesulfonamido)phenyl]spiro[1H-naphthalene-2,4'-piperidine]-1'-carboxylate
CID 59674453
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?
The IUPAC name of benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide (CID 123618452) is benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide.
What is the SMILES notation for benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?
The canonical SMILES for benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide is CN(c1ccccc1)S(=O)(=O)C(F)(F)F.Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)OCc3ccccc3)CC1)C2.
What is the InChIKey of benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?
The InChIKey is VNWGGRADCITRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.C8H8F3NO2S/c1-17-7-8-19-14-23(15-21(25)20(19)13-17)9-11-24(12-10-23)22(26)27-16-18-5-3-2-4-6-18;1-12(7-5-3-2-4-6-7)15(13,14)8(9,10)11/h2-8,13H,9-12,14-16H2,1H3;2-6H,1H3.
What are the key properties of benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide?
benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide has a molecular weight of 602.68 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carboxylate;1,1,1-trifluoro-N-methyl-N-phenylmethanesulfonamide is sourced from PubChem (CID 123618452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).