butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate

C36H36F3NO4 — CID 86648057

IUPACbutyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C36H36F3NO4/c1-3-5-20-44-35(42)40-18-16-26(17-19-40)24-6-8-27(9-7-24)33-23-30(34(41)43-4-2)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)36(37,38)39/h6-15,21-23,26H,3-5,16-20H2,1-2H3
InChIKeyJWBMDGNQDTZMIK-UHFFFAOYSA-N
MW603.68 g/mol
LogP9.49
Rot. Bonds8

About butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate

butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate (PubChem CID 86648057) has the molecular formula C36H36F3NO4 and a molecular weight of 603.68 g/mol. Its IUPAC name is butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate
PubChem CID86648057
Molecular FormulaC36H36F3NO4
Molecular Weight603.68 g/mol
Exact Mass603.26
IUPAC Namebutyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C36H36F3NO4/c1-3-5-20-44-35(42)40-18-16-26(17-19-40)24-6-8-27(9-7-24)33-23-30(34(41)43-4-2)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)36(37,38)39/h6-15,21-23,26H,3-5,16-20H2,1-2H3
InChIKeyJWBMDGNQDTZMIK-UHFFFAOYSA-N
XLogP9.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate (CID 86648057) is butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is JWBMDGNQDTZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3NO4/c1-3-5-20-44-35(42)40-18-16-26(17-19-40)24-6-8-27(9-7-24)33-23-30(34(41)43-4-2)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)36(37,38)39/h6-15,21-23,26H,3-5,16-20H2,1-2H3.
What are the key properties of butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate?
butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 603.68 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86648057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).