ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate

C28H27F3N2O4 — CID 11642025

IUPACethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C28H27F3N2O4/c1-2-36-27(35)33-16-14-22(15-17-33)37-23-7-5-6-21(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-20(13-11-19)28(29,30)31/h3-13,18,22H,2,14-17H2,1H3,(H,32,34)
InChIKeyPTCXHWIDLJXYNE-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.62
Rot. Bonds6

About ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate

ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 11642025) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID11642025
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Nameethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C28H27F3N2O4/c1-2-36-27(35)33-16-14-22(15-17-33)37-23-7-5-6-21(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-20(13-11-19)28(29,30)31/h3-13,18,22H,2,14-17H2,1H3,(H,32,34)
InChIKeyPTCXHWIDLJXYNE-UHFFFAOYSA-N
XLogP6.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (CID 11642025) is ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is PTCXHWIDLJXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-2-36-27(35)33-16-14-22(15-17-33)37-23-7-5-6-21(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-20(13-11-19)28(29,30)31/h3-13,18,22H,2,14-17H2,1H3,(H,32,34).
What are the key properties of ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 512.53 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11642025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).