tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate

C18H24F3N3O4 — CID 153382008

IUPACtert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ncccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-9-6-12(7-10-24)27-11-14-13(5-4-8-22-14)23-15(25)18(19,20)21/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,25)
InChIKeyPWKMIOWVABMJMV-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate (PubChem CID 153382008) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate
PubChem CID153382008
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Nametert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ncccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-9-6-12(7-10-24)27-11-14-13(5-4-8-22-14)23-15(25)18(19,20)21/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,25)
InChIKeyPWKMIOWVABMJMV-UHFFFAOYSA-N
XLogP3.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
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CID 2763949
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[3-(2-hydroxyethylamino)-2-pyridinyl]piperidine-1-carboxylate
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CID 141417890
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934
tert-butyl 4-[cyclopropyl-[3-(propan-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 11793824
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate (CID 153382008) is tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ncccc2NC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate?
The InChIKey is PWKMIOWVABMJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)28-16(26)24-9-6-12(7-10-24)27-11-14-13(5-4-8-22-14)23-15(25)18(19,20)21/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 153382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).