tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate

C22H28F3N3O3 — CID 91293743

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate
SMILESC[C@@H]([C@H](O)CN(C)c1ccc(C(F)(F)F)nc1)N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28F3N3O3/c1-15(28(16-9-7-6-8-10-16)20(30)31-21(2,3)4)18(29)14-27(5)17-11-12-19(26-13-17)22(23,24)25/h6-13,15,18,29H,14H2,1-5H3/t15-,18+/m0/s1
InChIKeyFPOZESWLUDOXGN-MAUKXSAKSA-N
MW439.48 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate (PubChem CID 91293743) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate
PubChem CID91293743
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate
SMILESC[C@@H]([C@H](O)CN(C)c1ccc(C(F)(F)F)nc1)N(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28F3N3O3/c1-15(28(16-9-7-6-8-10-16)20(30)31-21(2,3)4)18(29)14-27(5)17-11-12-19(26-13-17)22(23,24)25/h6-13,15,18,29H,14H2,1-5H3/t15-,18+/m0/s1
InChIKeyFPOZESWLUDOXGN-MAUKXSAKSA-N
XLogP4.73
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate (CID 91293743) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate is C[C@@H]([C@H](O)CN(C)c1ccc(C(F)(F)F)nc1)N(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate?
The InChIKey is FPOZESWLUDOXGN-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-15(28(16-9-7-6-8-10-16)20(30)31-21(2,3)4)18(29)14-27(5)17-11-12-19(26-13-17)22(23,24)25/h6-13,15,18,29H,14H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate has a molecular weight of 439.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]-N-phenylcarbamate is sourced from PubChem (CID 91293743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).