methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C25H29F3N2O5S — CID 10208499

IUPACmethyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)C(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29F3N2O5S/c1-17(2)23(31)29-14-4-5-21(16-29)30(15-18-6-8-19(9-7-18)24(32)35-3)36(33,34)22-12-10-20(11-13-22)25(26,27)28/h6-13,17,21H,4-5,14-16H2,1-3H3
InChIKeyGEMODRWOVAKCCF-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.33
Rot. Bonds7

About methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 10208499) has the molecular formula C25H29F3N2O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID10208499
Molecular FormulaC25H29F3N2O5S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Namemethyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(C(=O)C(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H29F3N2O5S/c1-17(2)23(31)29-14-4-5-21(16-29)30(15-18-6-8-19(9-7-18)24(32)35-3)36(33,34)22-12-10-20(11-13-22)25(26,27)28/h6-13,17,21H,4-5,14-16H2,1-3H3
InChIKeyGEMODRWOVAKCCF-UHFFFAOYSA-N
XLogP4.33
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Trifluoromethylphenylacetyl)-4-(3-methoxycarbonyl-5-trifluoromethyl-phenylsulfonyl)piperazine
CID 24945235
(4-carbamoylphenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-N-propyl-carbamate
CID 486606
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
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
Ethyl 4-({N-[(4-fluorophenyl)methyl]4-fluorobenzenesulfonamido}methyl)benzoate
CID 4364279
Methyl 4-[[[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]amino]methyl]benzoate
CID 16319693
Methyl 2-{[4-(benzoylamino)piperidino]sulfonyl}benzenecarboxylate
CID 1490998
Ethyl 4-[(N-benzyl4-methylbenzenesulfonamido)methyl]benzoate
CID 5012809

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 10208499) is methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(C(=O)C(C)C)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is GEMODRWOVAKCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5S/c1-17(2)23(31)29-14-4-5-21(16-29)30(15-18-6-8-19(9-7-18)24(32)35-3)36(33,34)22-12-10-20(11-13-22)25(26,27)28/h6-13,17,21H,4-5,14-16H2,1-3H3.
What are the key properties of methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 526.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2-methylpropanoyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 10208499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).