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

C19H16ClF3N2O4 — CID 59636019

IUPAC2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C19H16ClF3N2O4/c1-17-6-12(26)18(29-17)2-3-28-16-14(18)13(17)15(27)25(16)8-4-10(19(21,22)23)9(7-24)11(20)5-8/h4-5,12-14,16,26H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyCBOHUPMRLHIVNJ-LAEBKXJHSA-N
MW428.79 g/mol
LogP2.85
Rot. Bonds1

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

2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 59636019) has the molecular formula C19H16ClF3N2O4 and a molecular weight of 428.79 g/mol. Its IUPAC name is 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID59636019
Molecular FormulaC19H16ClF3N2O4
Molecular Weight428.79 g/mol
Exact Mass428.08
IUPAC Name2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C19H16ClF3N2O4/c1-17-6-12(26)18(29-17)2-3-28-16-14(18)13(17)15(27)25(16)8-4-10(19(21,22)23)9(7-24)11(20)5-8/h4-5,12-14,16,26H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKeyCBOHUPMRLHIVNJ-LAEBKXJHSA-N
XLogP2.85
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile (CID 59636019) is 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile is C[C@@]12C[C@H](O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(C(F)(F)F)c1)O2.
What is the InChIKey of 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is CBOHUPMRLHIVNJ-LAEBKXJHSA-N. The full InChI is InChI=1S/C19H16ClF3N2O4/c1-17-6-12(26)18(29-17)2-3-28-16-14(18)13(17)15(27)25(16)8-4-10(19(21,22)23)9(7-24)11(20)5-8/h4-5,12-14,16,26H,2-3,6H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1.
What are the key properties of 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile?
2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 428.79 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59636019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).