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

C17H18F3N7O — CID 140686273

IUPAC1-(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
SMILESCc1nc(N2CCCC(C(=O)NCC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C17H18F3N7O/c1-9-23-14-12(11-4-5-21-13(11)25-26-14)15(24-9)27-6-2-3-10(7-27)16(28)22-8-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,28)(H,23,24,26)
InChIKeyCUHWRCYCZBNBEJ-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.10
Rot. Bonds3

About 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

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 (PubChem CID 140686273) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID140686273
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name1-(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
SMILESCc1nc(N2CCCC(C(=O)NCC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C17H18F3N7O/c1-9-23-14-12(11-4-5-21-13(11)25-26-14)15(24-9)27-6-2-3-10(7-27)16(28)22-8-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,28)(H,23,24,26)
InChIKeyCUHWRCYCZBNBEJ-UHFFFAOYSA-N
XLogP2.10
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)piperidine-3-carboxylic acid
CID 136631291
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
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-(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-([1,3]oxazolo[4,5-b]pyridin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134794435
3,3,3-trifluoro-1-[3-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]propan-1-one
CID 136631479
1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
CID 136631331
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-quinazolin-4-yl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326896
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42368186
1-(3-methyl-5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326898
1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 123985967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CCCC(C(=O)NCC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1.
What is the InChIKey of 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?
The InChIKey is CUHWRCYCZBNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-9-23-14-12(11-4-5-21-13(11)25-26-14)15(24-9)27-6-2-3-10(7-27)16(28)22-8-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,28)(H,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 393.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140686273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).