(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H23F3N4O2 — CID 133111754

IUPAC(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(CCC(F)(F)F)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)6-3-15(25)23-7-5-14-12(10-23)1-2-16(26)24(14)8-4-13-9-21-11-22-13/h9,11-12,14H,1-8,10H2,(H,21,22)/t12-,14+/m1/s1
InChIKeyUATQSVWLHOADAW-OCCSQVGLSA-N
MW372.39 g/mol
LogP2.13
Rot. Bonds5

About (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 133111754) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID133111754
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(CCC(F)(F)F)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cnc[nH]2)C1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)6-3-15(25)23-7-5-14-12(10-23)1-2-16(26)24(14)8-4-13-9-21-11-22-13/h9,11-12,14H,1-8,10H2,(H,21,22)/t12-,14+/m1/s1
InChIKeyUATQSVWLHOADAW-OCCSQVGLSA-N
XLogP2.13
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 133111754) is (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(CCC(F)(F)F)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cnc[nH]2)C1.
What is the InChIKey of (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is UATQSVWLHOADAW-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c18-17(19,20)6-3-15(25)23-7-5-14-12(10-23)1-2-16(26)24(14)8-4-13-9-21-11-22-13/h9,11-12,14H,1-8,10H2,(H,21,22)/t12-,14+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 372.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(1H-imidazol-5-yl)ethyl]-6-(4,4,4-trifluorobutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 133111754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).