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

C28H27F3N2O5 — CID 11635089

IUPACethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C28H27F3N2O5/c1-2-36-27(35)33-16-14-21(15-17-33)37-23-7-5-6-20(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-22(13-11-19)38-28(29,30)31/h3-13,18,21H,2,14-17H2,1H3,(H,32,34)
InChIKeyFBJBPNNUAIKXQB-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.50
Rot. Bonds7

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

ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 11635089) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID11635089
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Nameethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C28H27F3N2O5/c1-2-36-27(35)33-16-14-21(15-17-33)37-23-7-5-6-20(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-22(13-11-19)38-28(29,30)31/h3-13,18,21H,2,14-17H2,1H3,(H,32,34)
InChIKeyFBJBPNNUAIKXQB-UHFFFAOYSA-N
XLogP6.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (CID 11635089) is ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is FBJBPNNUAIKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-2-36-27(35)33-16-14-21(15-17-33)37-23-7-5-6-20(18-23)32-26(34)25-9-4-3-8-24(25)19-10-12-22(13-11-19)38-28(29,30)31/h3-13,18,21H,2,14-17H2,1H3,(H,32,34).
What are the key properties of ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 528.53 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11635089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).