(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H28F2N2O3 — CID 169420309

IUPAC(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCc2cc(F)ccc2F)C[C@H]2CC[C@@H]1N2C(=O)CO
InChIInChI=1S/C21H28F2N2O3/c1-13(2)7-8-21(10-16-4-6-18(21)25(16)19(27)12-26)20(28)24-11-14-9-15(22)3-5-17(14)23/h3,5,9,13,16,18,26H,4,6-8,10-12H2,1-2H3,(H,24,28)/t16-,18+,21+/m1/s1
InChIKeyXVRMJWWNOUJYFH-MMOPVJDHSA-N
MW394.46 g/mol
LogP2.76
Rot. Bonds7

About (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169420309) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169420309
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)CC[C@]1(C(=O)NCc2cc(F)ccc2F)C[C@H]2CC[C@@H]1N2C(=O)CO
InChIInChI=1S/C21H28F2N2O3/c1-13(2)7-8-21(10-16-4-6-18(21)25(16)19(27)12-26)20(28)24-11-14-9-15(22)3-5-17(14)23/h3,5,9,13,16,18,26H,4,6-8,10-12H2,1-2H3,(H,24,28)/t16-,18+,21+/m1/s1
InChIKeyXVRMJWWNOUJYFH-MMOPVJDHSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169420309) is (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC(C)CC[C@]1(C(=O)NCc2cc(F)ccc2F)C[C@H]2CC[C@@H]1N2C(=O)CO.
What is the InChIKey of (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XVRMJWWNOUJYFH-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-13(2)7-8-21(10-16-4-6-18(21)25(16)19(27)12-26)20(28)24-11-14-9-15(22)3-5-17(14)23/h3,5,9,13,16,18,26H,4,6-8,10-12H2,1-2H3,(H,24,28)/t16-,18+,21+/m1/s1.
What are the key properties of (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-N-[(2,5-difluorophenyl)methyl]-7-(2-hydroxyacetyl)-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169420309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).