ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate

C30H29F3N4O4S — CID 2742840

IUPACethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C30H29F3N4O4S/c1-3-41-29(38)25-21(2)37(23-13-8-5-9-14-23)26(22-11-6-4-7-12-22)27(25)42(39,40)36-19-17-35(18-20-36)28-24(30(31,32)33)15-10-16-34-28/h4-16H,3,17-20H2,1-2H3
InChIKeyWGSIOKURURDGRA-UHFFFAOYSA-N
MW598.65 g/mol
LogP5.55
Rot. Bonds7

About ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 2742840) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID2742840
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Nameethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C30H29F3N4O4S/c1-3-41-29(38)25-21(2)37(23-13-8-5-9-14-23)26(22-11-6-4-7-12-22)27(25)42(39,40)36-19-17-35(18-20-36)28-24(30(31,32)33)15-10-16-34-28/h4-16H,3,17-20H2,1-2H3
InChIKeyWGSIOKURURDGRA-UHFFFAOYSA-N
XLogP5.55
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate (CID 2742840) is ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is WGSIOKURURDGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-3-41-29(38)25-21(2)37(23-13-8-5-9-14-23)26(22-11-6-4-7-12-22)27(25)42(39,40)36-19-17-35(18-20-36)28-24(30(31,32)33)15-10-16-34-28/h4-16H,3,17-20H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 598.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,5-diphenyl-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 2742840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).