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

C28H35F3N6O4 — CID 70995907

IUPAC4-[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
SMILESCC(C)NC(=O)N1CCN(CCN2C[C@@]3(C)O[C@@](C)(C2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)CC1
InChIInChI=1S/C28H35F3N6O4/c1-17(2)33-25(40)36-11-9-34(10-12-36)7-8-35-15-26(3)21-22(27(4,16-35)41-26)24(39)37(23(21)38)19-6-5-18(14-32)20(13-19)28(29,30)31/h5-6,13,17,21-22H,7-12,15-16H2,1-4H3,(H,33,40)/t21-,22+,26+,27-
InChIKeyILBSYIAGQMPIEG-KWUUDPFMSA-N
MW576.62 g/mol
LogP2.28
Rot. Bonds5

About 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

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 (PubChem CID 70995907) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID70995907
Molecular FormulaC28H35F3N6O4
Molecular Weight576.62 g/mol
Exact Mass576.27
IUPAC Name4-[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
SMILESCC(C)NC(=O)N1CCN(CCN2C[C@@]3(C)O[C@@](C)(C2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)CC1
InChIInChI=1S/C28H35F3N6O4/c1-17(2)33-25(40)36-11-9-34(10-12-36)7-8-35-15-26(3)21-22(27(4,16-35)41-26)24(39)37(23(21)38)19-6-5-18(14-32)20(13-19)28(29,30)31/h5-6,13,17,21-22H,7-12,15-16H2,1-4H3,(H,33,40)/t21-,22+,26+,27-
InChIKeyILBSYIAGQMPIEG-KWUUDPFMSA-N
XLogP2.28
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[(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-[(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-[(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
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
ethyl N-[4-[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]ethoxy]phenyl]carbamate
CID 70995932
ethyl N-[4-[2-[(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]ethoxy]phenyl]carbamate
CID 140512906
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N1CCN(CCN2C[C@@]3(C)O[C@@](C)(C2)[C@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]23)CC1.
What is the InChIKey of 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?
The InChIKey is ILBSYIAGQMPIEG-KWUUDPFMSA-N. The full InChI is InChI=1S/C28H35F3N6O4/c1-17(2)33-25(40)36-11-9-34(10-12-36)7-8-35-15-26(3)21-22(27(4,16-35)41-26)24(39)37(23(21)38)19-6-5-18(14-32)20(13-19)28(29,30)31/h5-6,13,17,21-22H,7-12,15-16H2,1-4H3,(H,33,40)/t21-,22+,26+,27-.
What are the key properties of 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?
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 has a molecular weight of 576.62 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70995907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).