[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C31H33F3N4O7S — CID 67330170

IUPAC[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(/C=C/c4cccnc4)(OC(=O)C(F)(F)F)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C31H33F3N4O7S/c1-20-15-24(43-3)16-21(2)27(20)46(41,42)38(23-6-7-23)18-26-36-25(19-44-26)28(39)37-13-10-30(11-14-37,45-29(40)31(32,33)34)9-8-22-5-4-12-35-17-22/h4-5,8-9,12,15-17,19,23H,6-7,10-11,13-14,18H2,1-3H3/b9-8+
InChIKeyOEQVLTGYTUTIPU-CMDGGOBGSA-N
MW662.69 g/mol
LogP4.84
Rot. Bonds10

About [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 67330170) has the molecular formula C31H33F3N4O7S and a molecular weight of 662.69 g/mol. Its IUPAC name is [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID67330170
Molecular FormulaC31H33F3N4O7S
Molecular Weight662.69 g/mol
Exact Mass662.20
IUPAC Name[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(/C=C/c4cccnc4)(OC(=O)C(F)(F)F)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C31H33F3N4O7S/c1-20-15-24(43-3)16-21(2)27(20)46(41,42)38(23-6-7-23)18-26-36-25(19-44-26)28(39)37-13-10-30(11-14-37,45-29(40)31(32,33)34)9-8-22-5-4-12-35-17-22/h4-5,8-9,12,15-17,19,23H,6-7,10-11,13-14,18H2,1-3H3/b9-8+
InChIKeyOEQVLTGYTUTIPU-CMDGGOBGSA-N
XLogP4.84
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.69
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 67330170) is [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(/C=C/c4cccnc4)(OC(=O)C(F)(F)F)CC3)co2)C2CC2)c(C)c1.
What is the InChIKey of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is OEQVLTGYTUTIPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H33F3N4O7S/c1-20-15-24(43-3)16-21(2)27(20)46(41,42)38(23-6-7-23)18-26-36-25(19-44-26)28(39)37-13-10-30(11-14-37,45-29(40)31(32,33)34)9-8-22-5-4-12-35-17-22/h4-5,8-9,12,15-17,19,23H,6-7,10-11,13-14,18H2,1-3H3/b9-8+.
What are the key properties of [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate?
[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 662.69 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67330170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).