4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C22H17ClF3N5O3 — CID 46911579

IUPAC4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,16-17H,8-9H2,1-2H3/t16-,17+,20-,21-/m0/s1
InChIKeyJQJNXDWUNGIPJK-JWWGGVBKSA-N
MW491.86 g/mol
LogP3.19
Rot. Bonds2

About 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46911579) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID46911579
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,16-17H,8-9H2,1-2H3/t16-,17+,20-,21-/m0/s1
InChIKeyJQJNXDWUNGIPJK-JWWGGVBKSA-N
XLogP3.19
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 87607796
4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 156861367
4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745908

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 46911579) is 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JQJNXDWUNGIPJK-JWWGGVBKSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-20-8-30(15-6-14(23)28-10-29-15)9-21(2,34-20)17-16(20)18(32)31(19(17)33)12-4-3-11(7-27)13(5-12)22(24,25)26/h3-6,10,16-17H,8-9H2,1-2H3/t16-,17+,20-,21-/m0/s1.
What are the key properties of 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 491.86 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7R)-9-(6-chloropyrimidin-4-yl)-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46911579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).