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

C27H25F3N2O4 — CID 11684720

IUPACmethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N2O4/c1-35-26(34)32-15-13-21(14-16-32)36-22-6-4-5-20(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-19(12-10-18)27(28,29)30/h2-12,17,21H,13-16H2,1H3,(H,31,33)
InChIKeyITNTUCSMSKNLRJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.23
Rot. Bonds5

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

methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 11684720) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID11684720
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Namemethyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C27H25F3N2O4/c1-35-26(34)32-15-13-21(14-16-32)36-22-6-4-5-20(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-19(12-10-18)27(28,29)30/h2-12,17,21H,13-16H2,1H3,(H,31,33)
InChIKeyITNTUCSMSKNLRJ-UHFFFAOYSA-N
XLogP6.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate (CID 11684720) is methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is ITNTUCSMSKNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-35-26(34)32-15-13-21(14-16-32)36-22-6-4-5-20(17-22)31-25(33)24-8-3-2-7-23(24)18-9-11-19(12-10-18)27(28,29)30/h2-12,17,21H,13-16H2,1H3,(H,31,33).
What are the key properties of methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate?
methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 11684720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).