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

C20H19F3N2O4 — CID 59635889

IUPAC4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O)[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C20H19F3N2O4/c1-9-15(26)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)25(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17,26H,5-6H2,1-2H3/t9-,13+,14-,15-,17-,18+,19+/m0/s1
InChIKeyOEWBTJKPOXAPEN-WHZFMHLFSA-N
MW408.38 g/mol
LogP2.44
Rot. Bonds1

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

4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59635889) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59635889
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@H](O)[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3
InChIInChI=1S/C20H19F3N2O4/c1-9-15(26)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)25(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17,26H,5-6H2,1-2H3/t9-,13+,14-,15-,17-,18+,19+/m0/s1
InChIKeyOEWBTJKPOXAPEN-WHZFMHLFSA-N
XLogP2.44
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 59635889) is 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@H](O)[C@@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2ccc(C#N)c(C(F)(F)F)c2)[C@]1(C)O3.
What is the InChIKey of 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OEWBTJKPOXAPEN-WHZFMHLFSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-9-15(26)19-5-6-28-17-14(19)13(18(9,2)29-19)16(27)25(17)11-4-3-10(8-24)12(7-11)20(21,22)23/h3-4,7,9,13-15,17,26H,5-6H2,1-2H3/t9-,13+,14-,15-,17-,18+,19+/m0/s1.
What are the key properties of 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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 408.38 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3S,4R,5S,8S,12R)-2-hydroxy-3,4-dimethyl-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 59635889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).