ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

C23H30FN3O5S — CID 92715028

IUPACethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(F)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C23H30FN3O5S/c1-6-32-23(29)20-15(3)26(5)16(4)21(20)33(30,31)27-11-7-8-17(13-27)22(28)25-18-10-9-14(2)19(24)12-18/h9-10,12,17H,6-8,11,13H2,1-5H3,(H,25,28)/t17-/m1/s1
InChIKeySCNJQGVRVGEJGY-QGZVFWFLSA-N
MW479.57 g/mol
LogP3.31
Rot. Bonds6

About ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 92715028) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID92715028
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Nameethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(F)c3)C2)c(C)n(C)c1C
InChIInChI=1S/C23H30FN3O5S/c1-6-32-23(29)20-15(3)26(5)16(4)21(20)33(30,31)27-11-7-8-17(13-27)22(28)25-18-10-9-14(2)19(24)12-18/h9-10,12,17H,6-8,11,13H2,1-5H3,(H,25,28)/t17-/m1/s1
InChIKeySCNJQGVRVGEJGY-QGZVFWFLSA-N
XLogP3.31
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3S)-3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715041
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
ethyl 4-[(3S)-3-[(4-chloro-2-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715011
ethyl 1,2,5-trimethyl-4-[(3S)-3-[(4-propan-2-ylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502420
(3R)-1-(4-ethoxycarbonyl-1,2,5-trimethylpyrrol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 92863868
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 4-[(3S)-3-[(2,4-difluorophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502460
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 1,2,5-trimethyl-4-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 92715028) is ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(F)c3)C2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is SCNJQGVRVGEJGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-6-32-23(29)20-15(3)26(5)16(4)21(20)33(30,31)27-11-7-8-17(13-27)22(28)25-18-10-9-14(2)19(24)12-18/h9-10,12,17H,6-8,11,13H2,1-5H3,(H,25,28)/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 92715028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).