N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H10F3N3O2 — CID 123336361

IUPACN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)3-6(4-19)16-11(20)10-8-2-5-1-7(5)9(8)17-18-10/h2,6,19H,1,3-4H2,(H,16,20)/t6-/m0/s1
InChIKeyUAGWUMBJVDJZBR-LURJTMIESA-N
MW285.23 g/mol
LogP1.73
Rot. Bonds4

About N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123336361) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123336361
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC NameN-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESO=C(N[C@H](CO)CC(F)(F)F)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)3-6(4-19)16-11(20)10-8-2-5-1-7(5)9(8)17-18-10/h2,6,19H,1,3-4H2,(H,16,20)/t6-/m0/s1
InChIKeyUAGWUMBJVDJZBR-LURJTMIESA-N
XLogP1.73
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 123167761
CID 123167761
CID 141293090
CID 141293090
CID 160519212
CID 160519212
CID 160519213
CID 160519213
CID 123479667
CID 123479667
CID 161722060
CID 161722060

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123336361) is N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is O=C(N[C@H](CO)CC(F)(F)F)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is UAGWUMBJVDJZBR-LURJTMIESA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)3-6(4-19)16-11(20)10-8-2-5-1-7(5)9(8)17-18-10/h2,6,19H,1,3-4H2,(H,16,20)/t6-/m0/s1.
What are the key properties of N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 285.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123336361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).