1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C16H16F3N7O — CID 140686244

IUPAC1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cn[nH]c3nnc4nccc4c23)C1
InChIInChI=1S/C16H16F3N7O/c17-16(18,19)8-21-15(27)9-2-1-5-26(7-9)11-6-22-23-14-12(11)10-3-4-20-13(10)24-25-14/h3-4,6,9H,1-2,5,7-8H2,(H,21,27)(H,23,25)
InChIKeyDTEIYIQJFFUBKZ-UHFFFAOYSA-N
MW379.35 g/mol
LogP1.80
Rot. Bonds3

About 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 140686244) has the molecular formula C16H16F3N7O and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID140686244
Molecular FormulaC16H16F3N7O
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN(c2cn[nH]c3nnc4nccc4c23)C1
InChIInChI=1S/C16H16F3N7O/c17-16(18,19)8-21-15(27)9-2-1-5-26(7-9)11-6-22-23-14-12(11)10-3-4-20-13(10)24-25-14/h3-4,6,9H,1-2,5,7-8H2,(H,21,27)(H,23,25)
InChIKeyDTEIYIQJFFUBKZ-UHFFFAOYSA-N
XLogP1.80
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 140686247
1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686273
1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
CID 140686230
1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 137153844
1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 159196593
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326854
1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
CID 140686246
6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 137158623
1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 123985967
1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134794435
N-propyl-1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)pyrrolidine-3-carboxamide
CID 136631260
1-quinazolin-4-yl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326896

Frequently Asked Questions

What is the IUPAC name of 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 140686244) is 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(NCC(F)(F)F)C1CCCN(c2cn[nH]c3nnc4nccc4c23)C1.
What is the InChIKey of 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is DTEIYIQJFFUBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O/c17-16(18,19)8-21-15(27)9-2-1-5-26(7-9)11-6-22-23-14-12(11)10-3-4-20-13(10)24-25-14/h3-4,6,9H,1-2,5,7-8H2,(H,21,27)(H,23,25).
What are the key properties of 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 379.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 140686244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).