tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate

C27H28F3N3O3 — CID 58154799

IUPACtert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1
InChIInChI=1S/C27H28F3N3O3/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30/h4-11,16,20H,12-15H2,1-3H3,(H,31,34)
InChIKeyYEIAHGSLYXKRJA-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.05
Rot. Bonds3

About tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58154799) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate
PubChem CID58154799
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Nametert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1
InChIInChI=1S/C27H28F3N3O3/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30/h4-11,16,20H,12-15H2,1-3H3,(H,31,34)
InChIKeyYEIAHGSLYXKRJA-UHFFFAOYSA-N
XLogP6.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate (CID 58154799) is tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3ccc(-c4cccc(C(F)(F)F)c4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is YEIAHGSLYXKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-26(2,3)36-25(35)33-14-12-20(13-15-33)31-24(34)21-9-5-6-17-10-11-22(32-23(17)21)18-7-4-8-19(16-18)27(28,29)30/h4-11,16,20H,12-15H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 499.53 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3-(trifluoromethyl)phenyl]quinoline-8-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58154799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).