3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide

C17H18F3N7O — CID 136631271

IUPAC3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide
SMILESCc1nc(N2CCCC(NC(=O)CC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C17H18F3N7O/c1-9-22-15-13(11-4-5-21-14(11)25-26-15)16(23-9)27-6-2-3-10(8-27)24-12(28)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,24,28)(H,22,23,26)
InChIKeyLGVQXDIGIJWAJY-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.25
Rot. Bonds3

About 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide

3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide (PubChem CID 136631271) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide
PubChem CID136631271
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide
SMILESCc1nc(N2CCCC(NC(=O)CC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C17H18F3N7O/c1-9-22-15-13(11-4-5-21-14(11)25-26-15)16(23-9)27-6-2-3-10(8-27)24-12(28)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,24,28)(H,22,23,26)
InChIKeyLGVQXDIGIJWAJY-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide (CID 136631271) is 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide is Cc1nc(N2CCCC(NC(=O)CC(F)(F)F)C2)c2c(nnc3nccc32)[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide?
The InChIKey is LGVQXDIGIJWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-9-22-15-13(11-4-5-21-14(11)25-26-15)16(23-9)27-6-2-3-10(8-27)24-12(28)7-17(18,19)20/h4-5,10H,2-3,6-8H2,1H3,(H,24,28)(H,22,23,26).
What are the key properties of 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide?
3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide has a molecular weight of 393.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[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)piperidin-3-yl]propanamide is sourced from PubChem (CID 136631271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).