ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C23H28F3N3O5S — CID 53094679

IUPACethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H28F3N3O5S/c1-5-34-22(31)19-14(2)28(4)15(3)20(19)35(32,33)29-11-9-16(10-12-29)21(30)27-18-8-6-7-17(13-18)23(24,25)26/h6-8,13,16H,5,9-12H2,1-4H3,(H,27,30)
InChIKeyWUWOMXPLDFKFGR-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.88
Rot. Bonds6

About ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 53094679) has the molecular formula C23H28F3N3O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID53094679
Molecular FormulaC23H28F3N3O5S
Molecular Weight515.55 g/mol
Exact Mass515.17
IUPAC Nameethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)n(C)c1C
InChIInChI=1S/C23H28F3N3O5S/c1-5-34-22(31)19-14(2)28(4)15(3)20(19)35(32,33)29-11-9-16(10-12-29)21(30)27-18-8-6-7-17(13-18)23(24,25)26/h6-8,13,16H,5,9-12H2,1-4H3,(H,27,30)
InChIKeyWUWOMXPLDFKFGR-UHFFFAOYSA-N
XLogP3.88
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1,2,5-trimethyl-4-[4-[(3-methylsulfanylphenyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53094706
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
ethyl 1,2,5-trimethyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009421
ethyl 4-[(3S)-3-[(3-bromophenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715043
ethyl 1,2,5-trimethyl-4-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009431
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 4-[4-[(2,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009420
ethyl 4-[(3R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92715028
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
N-[3-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55574226

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 53094679) is ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is WUWOMXPLDFKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5S/c1-5-34-22(31)19-14(2)28(4)15(3)20(19)35(32,33)29-11-9-16(10-12-29)21(30)27-18-8-6-7-17(13-18)23(24,25)26/h6-8,13,16H,5,9-12H2,1-4H3,(H,27,30).
What are the key properties of ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 515.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 53094679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).