tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

C24H28F4N4O3 — CID 58793875

IUPACtert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccc(F)cn2)N(Cc2cccnc2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H28F4N4O3/c1-23(2,3)35-22(34)31-11-8-17(9-12-31)20(19-7-6-18(25)14-30-19)32(21(33)24(26,27)28)15-16-5-4-10-29-13-16/h4-7,10,13-14,17,20H,8-9,11-12,15H2,1-3H3
InChIKeyXIRICBUKEXPSAR-UHFFFAOYSA-N
MW496.51 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58793875) has the molecular formula C24H28F4N4O3 and a molecular weight of 496.51 g/mol. Its IUPAC name is tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58793875
Molecular FormulaC24H28F4N4O3
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC Nametert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(c2ccc(F)cn2)N(Cc2cccnc2)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H28F4N4O3/c1-23(2,3)35-22(34)31-11-8-17(9-12-31)20(19-7-6-18(25)14-30-19)32(21(33)24(26,27)28)15-16-5-4-10-29-13-16/h4-7,10,13-14,17,20H,8-9,11-12,15H2,1-3H3
InChIKeyXIRICBUKEXPSAR-UHFFFAOYSA-N
XLogP4.89
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 58793875) is tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(c2ccc(F)cn2)N(Cc2cccnc2)C(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XIRICBUKEXPSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O3/c1-23(2,3)35-22(34)31-11-8-17(9-12-31)20(19-7-6-18(25)14-30-19)32(21(33)24(26,27)28)15-16-5-4-10-29-13-16/h4-7,10,13-14,17,20H,8-9,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-fluoro-2-pyridinyl)-[pyridin-3-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58793875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).