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

C16H17F3N4O — CID 172781905

IUPACN-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)C1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)2-4-23-3-1-9(8-23)7-20-15(24)14-12-6-10-5-11(10)13(12)21-22-14/h6,9H,1-5,7-8H2,(H,20,24)
InChIKeyOJHXJZYZKHUNQW-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.83
Rot. Bonds5

About N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)pyrrolidin-3-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (PubChem CID 172781905) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)pyrrolidin-3-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
PubChem CID172781905
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC NameN-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)C1)C1=NN=C2C1=CC1=C2C1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)2-4-23-3-1-9(8-23)7-20-15(24)14-12-6-10-5-11(10)13(12)21-22-14/h6,9H,1-5,7-8H2,(H,20,24)
InChIKeyOJHXJZYZKHUNQW-UHFFFAOYSA-N
XLogP1.83
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292838
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
N-[(3R)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide
CID 172833985

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)pyrrolidin-3-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide (CID 172781905) is N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)pyrrolidin-3-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)pyrrolidin-3-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)C1)C1=NN=C2C1=CC1=C2C1.
What is the InChIKey of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2(4),5,7-tetraene-7-carboxamide?
The InChIKey is OJHXJZYZKHUNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)2-4-23-3-1-9(8-23)7-20-15(24)14-12-6-10-5-11(10)13(12)21-22-14/h6,9H,1-5,7-8H2,(H,20,24).
What are the key properties of N-[[1-(3,3,3-trifluoropropyl)pyrrolidin-3-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)pyrrolidin-3-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 338.33 g/mol, XLogP of 1.83, 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)pyrrolidin-3-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 172781905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).