ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate

C31H32F3N3O6 — CID 91310381

IUPACethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(Oc2cccc(NC(=O)c3cc(OC(F)(F)F)cc(C)c3-c3ccccc3)c2)CC1
InChIInChI=1S/C31H32F3N3O6/c1-3-41-27(38)19-35-30(40)37-14-12-23(13-15-37)42-24-11-7-10-22(17-24)36-29(39)26-18-25(43-31(32,33)34)16-20(2)28(26)21-8-5-4-6-9-21/h4-11,16-18,23H,3,12-15,19H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyTZEQKYINYLTZLT-UHFFFAOYSA-N
MW599.61 g/mol
LogP5.93
Rot. Bonds9

About ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate

ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate (PubChem CID 91310381) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate
PubChem CID91310381
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC Nameethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC(Oc2cccc(NC(=O)c3cc(OC(F)(F)F)cc(C)c3-c3ccccc3)c2)CC1
InChIInChI=1S/C31H32F3N3O6/c1-3-41-27(38)19-35-30(40)37-14-12-23(13-15-37)42-24-11-7-10-22(17-24)36-29(39)26-18-25(43-31(32,33)34)16-20(2)28(26)21-8-5-4-6-9-21/h4-11,16-18,23H,3,12-15,19H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyTZEQKYINYLTZLT-UHFFFAOYSA-N
XLogP5.93
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate with MolForge

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Related Compounds

3-methyl-N-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 59004310
ethyl 2-[[4-(3-thiophen-2-ylphenoxy)piperidine-1-carbonyl]amino]acetate
CID 24733664
N-[(1R,5R,7S)-5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl]-4-[3-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxamide
CID 143150868
1-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
N-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 12999550
2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
CID 145485903
N-[3-(benzylcarbamoyl)phenyl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 145485865
2,4-difluoro-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]benzamide;hydrochloride
CID 69075859
N-(3-cyclopentyloxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111424820
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 72539559
4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67169178
4-(pentanoylamino)-N-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 127145276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate (CID 91310381) is ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC(Oc2cccc(NC(=O)c3cc(OC(F)(F)F)cc(C)c3-c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate?
The InChIKey is TZEQKYINYLTZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-3-41-27(38)19-35-30(40)37-14-12-23(13-15-37)42-24-11-7-10-22(17-24)36-29(39)26-18-25(43-31(32,33)34)16-20(2)28(26)21-8-5-4-6-9-21/h4-11,16-18,23H,3,12-15,19H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate?
ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate has a molecular weight of 599.61 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[3-[[3-methyl-2-phenyl-5-(trifluoromethoxy)benzoyl]amino]phenoxy]piperidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 91310381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).