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

C17H17F3N6O — CID 136631479

IUPAC3,3,3-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
SMILESCc1nc2nnc3nccc3c2c(C2CCCN(C(=O)CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C17H17F3N6O/c1-9-22-14(13-11-4-5-21-15(11)24-25-16(13)23-9)10-3-2-6-26(8-10)12(27)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,23,25)
InChIKeyOMMUFIKTSHAYQT-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.87
Rot. Bonds2

About 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

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 (PubChem CID 136631479) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3,3-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
PubChem CID136631479
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name3,3,3-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
SMILESCc1nc2nnc3nccc3c2c(C2CCCN(C(=O)CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C17H17F3N6O/c1-9-22-14(13-11-4-5-21-15(11)24-25-16(13)23-9)10-3-2-6-26(8-10)12(27)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,23,25)
InChIKeyOMMUFIKTSHAYQT-UHFFFAOYSA-N
XLogP2.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686273
cyano-[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)pyrrolidin-1-yl]methanesulfinic acid
CID 136631333
1-[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 97283837
4-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256922
3,3,3-trifluoro-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490768
3,3,3-trifluoro-1-(3-pyrazolo[5,1-f][1,6]naphthyridin-10-ylpyrrolidin-1-yl)propan-1-one
CID 118323820
3,3,3-trifluoro-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 126796221
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 122161131
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
cyano-[3-(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]methanesulfinic acid
CID 136501296
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2nnc3nccc3c2c(C2CCCN(C(=O)CC(F)(F)F)C2)[nH]1.
What is the InChIKey of 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?
The InChIKey is OMMUFIKTSHAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-9-22-14(13-11-4-5-21-15(11)24-25-16(13)23-9)10-3-2-6-26(8-10)12(27)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 378.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136631479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).