methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate

C25H30F3N3O5S — CID 167562036

IUPACmethyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(S(N)(=O)=O)n2)cc1
InChIInChI=1S/C25H30F3N3O5S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)35/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35)/t16-,19?/m0/s1
InChIKeyZWQKIZBYTBFEIW-UCFFOFKASA-N
MW541.59 g/mol
LogP3.81
Rot. Bonds8

About methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate

methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate (PubChem CID 167562036) has the molecular formula C25H30F3N3O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
PubChem CID167562036
Molecular FormulaC25H30F3N3O5S
Molecular Weight541.59 g/mol
Exact Mass541.19
IUPAC Namemethyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(S(N)(=O)=O)n2)cc1
InChIInChI=1S/C25H30F3N3O5S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)35/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35)/t16-,19?/m0/s1
InChIKeyZWQKIZBYTBFEIW-UCFFOFKASA-N
XLogP3.81
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate with MolForge

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Related Compounds

4-[6-(4-Methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid
CID 58211051
methyl 4-[[[(1S)-1-phenylpropyl]-[6-(trifluoromethyl)pyridin-3-yl]sulfonylamino]methyl]benzoate
CID 89904312
Methyl 4-[[1-phenylpropyl-[6-(trifluoromethyl)pyridin-3-yl]sulfonylamino]methyl]benzoate
CID 89904313
Methyl 4-phenyl-2-[[6-(trifluoromethyl)pyridin-2-yl]sulfonylamino]benzoate
CID 146601329
methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
CID 156070508
6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
CID 167657668
Methyl 6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyridine-2-carboxylate
CID 55755431
Methyl 2,6-ditert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzoate
CID 70913718
Ethyl 4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 17532520
Methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate
CID 55632906
3-(6-Methyl-2-pyridinyl)propyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 78769257

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate (CID 167562036) is methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate is COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(S(N)(=O)=O)n2)cc1.
What is the InChIKey of methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate?
The InChIKey is ZWQKIZBYTBFEIW-UCFFOFKASA-N. The full InChI is InChI=1S/C25H30F3N3O5S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)35/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35)/t16-,19?/m0/s1.
What are the key properties of methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate?
methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate has a molecular weight of 541.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate is sourced from PubChem (CID 167562036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).