tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C22H27F4N3O2 — CID 123427881

IUPACtert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CN)C(F)(F)F)c1
InChIInChI=1S/C22H27F4N3O2/c1-20(2,3)31-19(30)29-21(4,5)14-10-17(13-6-8-15(23)9-7-13)28-18(11-14)16(12-27)22(24,25)26/h6-11,16H,12,27H2,1-5H3,(H,29,30)
InChIKeyFNJLHQXJLKSGOY-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 123427881) has the molecular formula C22H27F4N3O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID123427881
Molecular FormulaC22H27F4N3O2
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Nametert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CN)C(F)(F)F)c1
InChIInChI=1S/C22H27F4N3O2/c1-20(2,3)31-19(30)29-21(4,5)14-10-17(13-6-8-15(23)9-7-13)28-18(11-14)16(12-27)22(24,25)26/h6-11,16H,12,27H2,1-5H3,(H,29,30)
InChIKeyFNJLHQXJLKSGOY-UHFFFAOYSA-N
XLogP5.25
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 123427881) is tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(CN)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is FNJLHQXJLKSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O2/c1-20(2,3)31-19(30)29-21(4,5)14-10-17(13-6-8-15(23)9-7-13)28-18(11-14)16(12-27)22(24,25)26/h6-11,16H,12,27H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 441.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-amino-1,1,1-trifluoropropan-2-yl)-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 123427881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).