4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

C20H19F3N2O5 — CID 59635849

IUPAC4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@]2(O)CO
InChIInChI=1S/C20H19F3N2O5/c1-17-13-14-16(29-5-4-18(14,30-17)8-19(17,28)9-26)25(15(13)27)11-3-2-10(7-24)12(6-11)20(21,22)23/h2-3,6,13-14,16,26,28H,4-5,8-9H2,1H3/t13-,14+,16+,17+,18+,19+/m1/s1
InChIKeyYWHOVUHEQDMSOE-XZHCTYTHSA-N
MW424.38 g/mol
LogP1.56
Rot. Bonds2

About 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635849) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635849
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@]2(O)CO
InChIInChI=1S/C20H19F3N2O5/c1-17-13-14-16(29-5-4-18(14,30-17)8-19(17,28)9-26)25(15(13)27)11-3-2-10(7-24)12(6-11)20(21,22)23/h2-3,6,13-14,16,26,28H,4-5,8-9H2,1H3/t13-,14+,16+,17+,18+,19+/m1/s1
InChIKeyYWHOVUHEQDMSOE-XZHCTYTHSA-N
XLogP1.56
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635849) is 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)C[C@]2(O)CO.
What is the InChIKey of 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YWHOVUHEQDMSOE-XZHCTYTHSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-17-13-14-16(29-5-4-18(14,30-17)8-19(17,28)9-26)25(15(13)27)11-3-2-10(7-24)12(6-11)20(21,22)23/h2-3,6,13-14,16,26,28H,4-5,8-9H2,1H3/t13-,14+,16+,17+,18+,19+/m1/s1.
What are the key properties of 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 424.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S,4S,5S,8S,12R)-3-hydroxy-3-(hydroxymethyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59635849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).