tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate

C26H33F2N3O4 — CID 177166653

IUPACtert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(Cc1ccc(OC(F)F)cc1)C(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C26H33F2N3O4/c1-25(2,3)35-24(33)30-26(4,16-18-10-12-20(13-11-18)34-23(27)28)22(32)31-15-6-5-9-21(31)19-8-7-14-29-17-19/h7-8,10-14,17,21,23H,5-6,9,15-16H2,1-4H3,(H,30,33)/t21-,26-/m1/s1
InChIKeyIBMAQUWZFGNBEF-QFQXNSOFSA-N
MW489.56 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate (PubChem CID 177166653) has the molecular formula C26H33F2N3O4 and a molecular weight of 489.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate
PubChem CID177166653
Molecular FormulaC26H33F2N3O4
Molecular Weight489.56 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(Cc1ccc(OC(F)F)cc1)C(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C26H33F2N3O4/c1-25(2,3)35-24(33)30-26(4,16-18-10-12-20(13-11-18)34-23(27)28)22(32)31-15-6-5-9-21(31)19-8-7-14-29-17-19/h7-8,10-14,17,21,23H,5-6,9,15-16H2,1-4H3,(H,30,33)/t21-,26-/m1/s1
InChIKeyIBMAQUWZFGNBEF-QFQXNSOFSA-N
XLogP5.26
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate (CID 177166653) is tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(Cc1ccc(OC(F)F)cc1)C(=O)N1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate?
The InChIKey is IBMAQUWZFGNBEF-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H33F2N3O4/c1-25(2,3)35-24(33)30-26(4,16-18-10-12-20(13-11-18)34-23(27)28)22(32)31-15-6-5-9-21(31)19-8-7-14-29-17-19/h7-8,10-14,17,21,23H,5-6,9,15-16H2,1-4H3,(H,30,33)/t21-,26-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 489.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[4-(difluoromethoxy)phenyl]-2-methyl-1-oxo-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 177166653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).