2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide

C27H24F3N5O6 — CID 70995928

IUPAC2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESC[C@]12CN(CC(=O)NCc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C27H24F3N5O6/c1-25-13-33(12-20(36)32-11-15-3-6-17(7-4-15)35(39)40)14-26(2,41-25)22-21(25)23(37)34(24(22)38)18-8-5-16(10-31)19(9-18)27(28,29)30/h3-9,21-22H,11-14H2,1-2H3,(H,32,36)/t21-,22?,25+,26-/m0/s1
InChIKeyJJGLCVRVAYTNPR-INJCZIGSSA-N
MW571.51 g/mol
LogP2.77
Rot. Bonds6

About 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide

2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 70995928) has the molecular formula C27H24F3N5O6 and a molecular weight of 571.51 g/mol. Its IUPAC name is 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID70995928
Molecular FormulaC27H24F3N5O6
Molecular Weight571.51 g/mol
Exact Mass571.17
IUPAC Name2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESC[C@]12CN(CC(=O)NCc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C27H24F3N5O6/c1-25-13-33(12-20(36)32-11-15-3-6-17(7-4-15)35(39)40)14-26(2,41-25)22-21(25)23(37)34(24(22)38)18-8-5-16(10-31)19(9-18)27(28,29)30/h3-9,21-22H,11-14H2,1-2H3,(H,32,36)/t21-,22?,25+,26-/m0/s1
InChIKeyJJGLCVRVAYTNPR-INJCZIGSSA-N
XLogP2.77
TPSA145.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2S,6R,7S)-1,7-dimethyl-9-[2-(4-nitrophenoxy)ethyl]-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 71201280
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-[2-[(1R,2S,6R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 70995907
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
CID 58745891
benzyl 6-[(6R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 140512886
benzyl 6-[(1R,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]hexanoate
CID 70997404
4-[(1R,2S,6R,7S)-9-[2-(4-aminophenoxy)ethyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 89366812
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-[(6S,7S)-1,7-dimethyl-3,5-dioxo-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 163442842
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-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 70995928) is 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide is C[C@]12CN(CC(=O)NCc3ccc([N+](=O)[O-])cc3)C[C@](C)(O1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is JJGLCVRVAYTNPR-INJCZIGSSA-N. The full InChI is InChI=1S/C27H24F3N5O6/c1-25-13-33(12-20(36)32-11-15-3-6-17(7-4-15)35(39)40)14-26(2,41-25)22-21(25)23(37)34(24(22)38)18-8-5-16(10-31)19(9-18)27(28,29)30/h3-9,21-22H,11-14H2,1-2H3,(H,32,36)/t21-,22?,25+,26-/m0/s1.
What are the key properties of 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 571.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-1,7-dimethyl-3,5-dioxo-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undecan-9-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 70995928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).