2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide

C14H16F3N3O5 — CID 172500686

IUPAC2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide
SMILESO=C(NCCCc1cn2c(nc1=O)OC1C[C@H]2O[C@@H]1CO)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c15-14(16,17)12(23)18-3-1-2-7-5-20-10-4-8(9(6-21)24-10)25-13(20)19-11(7)22/h5,8-10,21H,1-4,6H2,(H,18,23)/t8?,9-,10-/m1/s1
InChIKeyCWSDPSQUUAFFMY-VXRWAFEHSA-N
MW363.29 g/mol
LogP-0.10
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide

2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide (PubChem CID 172500686) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide
PubChem CID172500686
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide
SMILESO=C(NCCCc1cn2c(nc1=O)OC1C[C@H]2O[C@@H]1CO)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c15-14(16,17)12(23)18-3-1-2-7-5-20-10-4-8(9(6-21)24-10)25-13(20)19-11(7)22/h5,8-10,21H,1-4,6H2,(H,18,23)/t8?,9-,10-/m1/s1
InChIKeyCWSDPSQUUAFFMY-VXRWAFEHSA-N
XLogP-0.10
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]prop-2-ynyl]acetamide
CID 172500704
2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
(1R,9S,10R)-10-(hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 6915752
(1R,9R,10R)-10-(hydroxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 10932713
2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 88873047
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
N-[[4-amino-1-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89345352
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 173484328
N-[3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]-2,2,2-trifluoroacetamide
CID 22869145
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57153361
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
CID 87172321
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide (CID 172500686) is 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide is O=C(NCCCc1cn2c(nc1=O)OC1C[C@H]2O[C@@H]1CO)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide?
The InChIKey is CWSDPSQUUAFFMY-VXRWAFEHSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c15-14(16,17)12(23)18-3-1-2-7-5-20-10-4-8(9(6-21)24-10)25-13(20)19-11(7)22/h5,8-10,21H,1-4,6H2,(H,18,23)/t8?,9-,10-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide has a molecular weight of 363.29 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]propyl]acetamide is sourced from PubChem (CID 172500686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).