(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one

C26H36F4N4O4 — CID 177204933

IUPAC(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCCC.C[C@H]1OCc2c3c(nc(N)c21)COCC3.O=CN1CCC[C@@H](F)C1.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H14N2O2.C6H4F3NO.C6H10FNO.C3H8/c1-6-10-8(4-15-6)7-2-3-14-5-9(7)13-11(10)12;7-6(8,9)4-2-1-3-5(11)10-4;7-6-2-1-3-8(4-6)5-9;1-3-2/h6H,2-5H2,1H3,(H2,12,13);1-3H,(H,10,11);5-6H,1-4H2;3H2,1-2H3/t6-;;6-;/m1.1./s1
InChIKeyHNMFXHYEOGJTTB-LLPDFBCXSA-N
MW544.59 g/mol
LogP4.71
Rot. Bonds1

About (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one

(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 177204933) has the molecular formula C26H36F4N4O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID177204933
Molecular FormulaC26H36F4N4O4
Molecular Weight544.59 g/mol
Exact Mass544.27
IUPAC Name(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCCC.C[C@H]1OCc2c3c(nc(N)c21)COCC3.O=CN1CCC[C@@H](F)C1.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C11H14N2O2.C6H4F3NO.C6H10FNO.C3H8/c1-6-10-8(4-15-6)7-2-3-14-5-9(7)13-11(10)12;7-6(8,9)4-2-1-3-5(11)10-4;7-6-2-1-3-8(4-6)5-9;1-3-2/h6H,2-5H2,1H3,(H2,12,13);1-3H,(H,10,11);5-6H,1-4H2;3H2,1-2H3/t6-;;6-;/m1.1./s1
InChIKeyHNMFXHYEOGJTTB-LLPDFBCXSA-N
XLogP4.71
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one 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 (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one (CID 177204933) is (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one is CCC.C[C@H]1OCc2c3c(nc(N)c21)COCC3.O=CN1CCC[C@@H](F)C1.O=c1cccc(C(F)(F)F)[nH]1.
What is the InChIKey of (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HNMFXHYEOGJTTB-LLPDFBCXSA-N. The full InChI is InChI=1S/C11H14N2O2.C6H4F3NO.C6H10FNO.C3H8/c1-6-10-8(4-15-6)7-2-3-14-5-9(7)13-11(10)12;7-6(8,9)4-2-1-3-5(11)10-4;7-6-2-1-3-8(4-6)5-9;1-3-2/h6H,2-5H2,1H3,(H2,12,13);1-3H,(H,10,11);5-6H,1-4H2;3H2,1-2H3/t6-;;6-;/m1.1./s1.
What are the key properties of (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one?
(3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 544.59 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoropiperidine-1-carbaldehyde;(5R)-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-amine;propane;6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 177204933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).