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

C27H25F3N2O5 — CID 11577151

IUPACmethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N2O5/c1-35-26(34)32-15-13-20(14-16-32)36-22-6-4-5-19(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-21(12-10-18)37-27(28,29)30/h2-12,17,20H,13-16H2,1H3,(H,31,33)
InChIKeyTYVFKBGJTRVOSF-UHFFFAOYSA-N
MW514.50 g/mol
LogP6.11
Rot. Bonds6

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

methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 11577151) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID11577151
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Namemethyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N2O5/c1-35-26(34)32-15-13-20(14-16-32)36-22-6-4-5-19(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-21(12-10-18)37-27(28,29)30/h2-12,17,20H,13-16H2,1H3,(H,31,33)
InChIKeyTYVFKBGJTRVOSF-UHFFFAOYSA-N
XLogP6.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (CID 11577151) is methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(OC(F)(F)F)cc3)c2)CC1.
What is the InChIKey of methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is TYVFKBGJTRVOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-35-26(34)32-15-13-20(14-16-32)36-22-6-4-5-19(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-21(12-10-18)37-27(28,29)30/h2-12,17,20H,13-16H2,1H3,(H,31,33).
What are the key properties of methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-[4-(trifluoromethoxy)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11577151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).