methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate

C22H25F3N2O3 — CID 134493329

IUPACmethyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(NC2CCN(c3ccccc3OC(F)(F)F)CC2)c(C)cc1C
InChIInChI=1S/C22H25F3N2O3/c1-14-12-15(2)18(13-17(14)21(28)29-3)26-16-8-10-27(11-9-16)19-6-4-5-7-20(19)30-22(23,24)25/h4-7,12-13,16,26H,8-11H2,1-3H3
InChIKeyVVMWQSRTNSRSKR-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.07
Rot. Bonds5

About methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate

methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate (PubChem CID 134493329) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
PubChem CID134493329
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Namemethyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cc(NC2CCN(c3ccccc3OC(F)(F)F)CC2)c(C)cc1C
InChIInChI=1S/C22H25F3N2O3/c1-14-12-15(2)18(13-17(14)21(28)29-3)26-16-8-10-27(11-9-16)19-6-4-5-7-20(19)30-22(23,24)25/h4-7,12-13,16,26H,8-11H2,1-3H3
InChIKeyVVMWQSRTNSRSKR-UHFFFAOYSA-N
XLogP5.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 5-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoate
CID 134493276
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
CID 134493291
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
ethane;4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]piperidine
CID 176552586
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
2-[4-[5-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493260
1-methyl-4-[2-(trifluoromethoxy)phenyl]piperazine
CID 167238583
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 5-[[1-(2-cyanocyclohexa-1,5-dien-1-yl)piperidin-4-yl]amino]-2-fluoro-4-methylbenzoate
CID 142349864
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate (CID 134493329) is methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate is COC(=O)c1cc(NC2CCN(c3ccccc3OC(F)(F)F)CC2)c(C)cc1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate?
The InChIKey is VVMWQSRTNSRSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-14-12-15(2)18(13-17(14)21(28)29-3)26-16-8-10-27(11-9-16)19-6-4-5-7-20(19)30-22(23,24)25/h4-7,12-13,16,26H,8-11H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate?
methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate has a molecular weight of 422.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 134493329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).