N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

C17H19F3N4O — CID 172757524

IUPACN-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(NCC1CCN(CCC(F)(F)F)CC1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)3-6-24-4-1-10(2-5-24)9-21-16(25)15-13-8-11-7-12(11)14(13)22-23-15/h8,10H,1-7,9H2,(H,21,25)
InChIKeyLFRLYMYDBFGEQL-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.22
Rot. Bonds5

About N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide

N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (PubChem CID 172757524) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
PubChem CID172757524
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC NameN-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
SMILESO=C(NCC1CCN(CCC(F)(F)F)CC1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)3-6-24-4-1-10(2-5-24)9-21-16(25)15-13-8-11-7-12(11)14(13)22-23-15/h8,10H,1-7,9H2,(H,21,25)
InChIKeyLFRLYMYDBFGEQL-UHFFFAOYSA-N
XLogP2.22
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The IUPAC name of N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (CID 172757524) is N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide.
What is the SMILES notation for N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The canonical SMILES for N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is O=C(NCC1CCN(CCC(F)(F)F)CC1)C1=NN=C2C1=CC1=C2C1.
What is the InChIKey of N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The InChIKey is LFRLYMYDBFGEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c18-17(19,20)3-6-24-4-1-10(2-5-24)9-21-16(25)15-13-8-11-7-12(11)14(13)22-23-15/h8,10H,1-7,9H2,(H,21,25).
What are the key properties of N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide has a molecular weight of 352.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide is sourced from PubChem (CID 172757524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).