methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate

C24H30FN3O6S — CID 175459297

IUPACmethyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(F)c(C)c3)C2)c(C)n(CC(C)=O)c1C
InChIInChI=1S/C24H30FN3O6S/c1-14-11-19(8-9-20(14)25)26-23(30)18-7-6-10-27(13-18)35(32,33)22-17(4)28(12-15(2)29)16(3)21(22)24(31)34-5/h8-9,11,18H,6-7,10,12-13H2,1-5H3,(H,26,30)
InChIKeyFTGFBBJMLNWCBZ-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.97
Rot. Bonds7

About methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate

methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate (PubChem CID 175459297) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate
PubChem CID175459297
Molecular FormulaC24H30FN3O6S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Namemethyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(F)c(C)c3)C2)c(C)n(CC(C)=O)c1C
InChIInChI=1S/C24H30FN3O6S/c1-14-11-19(8-9-20(14)25)26-23(30)18-7-6-10-27(13-18)35(32,33)22-17(4)28(12-15(2)29)16(3)21(22)24(31)34-5/h8-9,11,18H,6-7,10,12-13H2,1-5H3,(H,26,30)
InChIKeyFTGFBBJMLNWCBZ-UHFFFAOYSA-N
XLogP2.97
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085
ethyl 4-[(3S)-3-[(2,4-difluorophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502460
(3S)-1-cyclopentylsulfonyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 118877225
ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715041
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
ethyl 4-[(3S)-3-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
CID 86301719
ethyl 4-[3-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 22586065
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28549944

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate (CID 175459297) is methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate is COC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(F)c(C)c3)C2)c(C)n(CC(C)=O)c1C.
What is the InChIKey of methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate?
The InChIKey is FTGFBBJMLNWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-14-11-19(8-9-20(14)25)26-23(30)18-7-6-10-27(13-18)35(32,33)22-17(4)28(12-15(2)29)16(3)21(22)24(31)34-5/h8-9,11,18H,6-7,10,12-13H2,1-5H3,(H,26,30).
What are the key properties of methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate?
methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1-(2-oxopropyl)pyrrole-3-carboxylate is sourced from PubChem (CID 175459297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).