methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C27H33F3N2O5S — CID 10144092

IUPACmethyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)CC(C)(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H33F3N2O5S/c1-26(2,3)16-24(33)31-15-5-6-22(18-31)32(17-19-7-9-20(10-8-19)25(34)37-4)38(35,36)23-13-11-21(12-14-23)27(28,29)30/h7-14,22H,5-6,15-18H2,1-4H3
InChIKeyQPEJOWFGJYKBMS-UHFFFAOYSA-N
MW554.63 g/mol
LogP5.11
Rot. Bonds7

About methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10144092) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10144092
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Namemethyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)CC(C)(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H33F3N2O5S/c1-26(2,3)16-24(33)31-15-5-6-22(18-31)32(17-19-7-9-20(10-8-19)25(34)37-4)38(35,36)23-13-11-21(12-14-23)27(28,29)30/h7-14,22H,5-6,15-18H2,1-4H3
InChIKeyQPEJOWFGJYKBMS-UHFFFAOYSA-N
XLogP5.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

1-(4-Trifluoromethylphenylacetyl)-4-(3-methoxycarbonyl-5-trifluoromethyl-phenylsulfonyl)piperazine
CID 24945235
Methyl 4-[[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 16332049
Methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate
CID 23641511
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2364709
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840654
methyl 4-[[[(2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 16247598
Methyl 4-[[[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]amino]methyl]benzoate
CID 16319693
Methyl 2-{[4-(benzoylamino)piperidino]sulfonyl}benzenecarboxylate
CID 1490998
methyl 4-((4-methyl-N-tosylpiperazine-1-carboxamido)methyl)benzoate
CID 18580943
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2364040
Methyl 4-[[[4-(azepan-1-ylsulfonyl)benzoyl]amino]methyl]benzoate
CID 4810748
Methyl 4-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}benzoate
CID 23723538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10144092) is methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(C(=O)CC(C)(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is QPEJOWFGJYKBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O5S/c1-26(2,3)16-24(33)31-15-5-6-22(18-31)32(17-19-7-9-20(10-8-19)25(34)37-4)38(35,36)23-13-11-21(12-14-23)27(28,29)30/h7-14,22H,5-6,15-18H2,1-4H3.
What are the key properties of methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 554.63 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10144092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).