piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

C21H19F3N4O — CID 1113722

IUPACpiperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESO=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCCC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-15-9-8-13-6-2-3-7-14(13)18(15)25-17-12-16(26-28(17)19)20(29)27-10-4-1-5-11-27/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyYWSKVZDGOXPAIF-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.14
Rot. Bonds1

About piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (PubChem CID 1113722) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
PubChem CID1113722
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Namepiperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESO=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCCC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-15-9-8-13-6-2-3-7-14(13)18(15)25-17-12-16(26-28(17)19)20(29)27-10-4-1-5-11-27/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyYWSKVZDGOXPAIF-UHFFFAOYSA-N
XLogP4.14
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The IUPAC name of piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (CID 1113722) is piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The canonical SMILES for piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The InChIKey is YWSKVZDGOXPAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)19-15-9-8-13-6-2-3-7-14(13)18(15)25-17-12-16(26-28(17)19)20(29)27-10-4-1-5-11-27/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is sourced from PubChem (CID 1113722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).