tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C46H50Cl2F6N6O8 — CID 87971309

IUPACtert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/2C23H25ClF3N3O4/c2*1-22(2,3)34-21(32)30-9-6-16(7-10-30)33-17-12-14(23(25,26)27)11-15(13-17)29-20(31)18-5-4-8-28-19(18)24/h2*4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,29,31)
InChIKeyOSRVQZUVJDRMAF-UHFFFAOYSA-N
MW999.83 g/mol
LogP11.57
Rot. Bonds8

About tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 87971309) has the molecular formula C46H50Cl2F6N6O8 and a molecular weight of 999.83 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID87971309
Molecular FormulaC46H50Cl2F6N6O8
Molecular Weight999.83 g/mol
Exact Mass998.30
IUPAC Nametert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/2C23H25ClF3N3O4/c2*1-22(2,3)34-21(32)30-9-6-16(7-10-30)33-17-12-14(23(25,26)27)11-15(13-17)29-20(31)18-5-4-8-28-19(18)24/h2*4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,29,31)
InChIKeyOSRVQZUVJDRMAF-UHFFFAOYSA-N
XLogP11.57
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.83
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 87971309) is tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Oc2cc(NC(=O)c3cccnc3Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is OSRVQZUVJDRMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25ClF3N3O4/c2*1-22(2,3)34-21(32)30-9-6-16(7-10-30)33-17-12-14(23(25,26)27)11-15(13-17)29-20(31)18-5-4-8-28-19(18)24/h2*4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 999.83 g/mol, XLogP of 11.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-chloropyridine-3-carbonyl)amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87971309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).