tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate

C21H30F3N3O4 — CID 91240812

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H30F3N3O4/c1-13(2)17(26-19(29)31-20(3,4)5)18(28)27-10-8-15(9-11-27)30-16-7-6-14(12-25-16)21(22,23)24/h6-7,12-13,15,17H,8-11H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeySRIBCORLSJEBSP-KRWDZBQOSA-N
MW445.48 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 91240812) has the molecular formula C21H30F3N3O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate
PubChem CID91240812
Molecular FormulaC21H30F3N3O4
Molecular Weight445.48 g/mol
Exact Mass445.22
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H30F3N3O4/c1-13(2)17(26-19(29)31-20(3,4)5)18(28)27-10-8-15(9-11-27)30-16-7-6-14(12-25-16)21(22,23)24/h6-7,12-13,15,17H,8-11H2,1-5H3,(H,26,29)/t17-/m0/s1
InChIKeySRIBCORLSJEBSP-KRWDZBQOSA-N
XLogP4.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.02
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)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate (CID 91240812) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is SRIBCORLSJEBSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30F3N3O4/c1-13(2)17(26-19(29)31-20(3,4)5)18(28)27-10-8-15(9-11-27)30-16-7-6-14(12-25-16)21(22,23)24/h6-7,12-13,15,17H,8-11H2,1-5H3,(H,26,29)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 445.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91240812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).