tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate

C21H34F3N3O4 — CID 66817865

IUPACtert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2CCC(CCC(F)(F)F)CC2)(C(N)=O)CC1
InChIInChI=1S/C21H34F3N3O4/c1-19(2,3)31-18(30)27-12-10-20(11-13-27,17(25)29)26-16(28)15-6-4-14(5-7-15)8-9-21(22,23)24/h14-15H,4-13H2,1-3H3,(H2,25,29)(H,26,28)
InChIKeyLAUQJEJMXVHAKN-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 66817865) has the molecular formula C21H34F3N3O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID66817865
Molecular FormulaC21H34F3N3O4
Molecular Weight449.51 g/mol
Exact Mass449.25
IUPAC Nametert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C2CCC(CCC(F)(F)F)CC2)(C(N)=O)CC1
InChIInChI=1S/C21H34F3N3O4/c1-19(2,3)31-18(30)27-12-10-20(11-13-27,17(25)29)26-16(28)15-6-4-14(5-7-15)8-9-21(22,23)24/h14-15H,4-13H2,1-3H3,(H2,25,29)(H,26,28)
InChIKeyLAUQJEJMXVHAKN-UHFFFAOYSA-N
XLogP3.51
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate (CID 66817865) is tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C2CCC(CCC(F)(F)F)CC2)(C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is LAUQJEJMXVHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O4/c1-19(2,3)31-18(30)27-12-10-20(11-13-27,17(25)29)26-16(28)15-6-4-14(5-7-15)8-9-21(22,23)24/h14-15H,4-13H2,1-3H3,(H2,25,29)(H,26,28).
What are the key properties of tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamoyl-4-[[4-(3,3,3-trifluoropropyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66817865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).