[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

C19H19F3N4O2S — CID 126465971

IUPAC[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC[C@@H]2[C@H](CCCN2C(=O)c2csnn2)C1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)14-5-1-3-12(9-14)17(27)25-8-6-16-13(10-25)4-2-7-26(16)18(28)15-11-29-24-23-15/h1,3,5,9,11,13,16H,2,4,6-8,10H2/t13-,16-/m1/s1
InChIKeyRUVUCLDJUOAHSA-CZUORRHYSA-N
MW424.45 g/mol
LogP3.32
Rot. Bonds2

About [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone

[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 126465971) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID126465971
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC[C@@H]2[C@H](CCCN2C(=O)c2csnn2)C1
InChIInChI=1S/C19H19F3N4O2S/c20-19(21,22)14-5-1-3-12(9-14)17(27)25-8-6-16-13(10-25)4-2-7-26(16)18(28)15-11-29-24-23-15/h1,3,5,9,11,13,16H,2,4,6-8,10H2/t13-,16-/m1/s1
InChIKeyRUVUCLDJUOAHSA-CZUORRHYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,8aR)-6-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-methylpentane-1,2-dione
CID 56855701
[(4aR,8aS)-1-[(3,5-difluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56643300
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30864129
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-[3-(trifluoromethyl)phenyl]methanone
CID 102680051
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 126465971) is [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CC[C@@H]2[C@H](CCCN2C(=O)c2csnn2)C1.
What is the InChIKey of [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is RUVUCLDJUOAHSA-CZUORRHYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-19(21,22)14-5-1-3-12(9-14)17(27)25-8-6-16-13(10-25)4-2-7-26(16)18(28)15-11-29-24-23-15/h1,3,5,9,11,13,16H,2,4,6-8,10H2/t13-,16-/m1/s1.
What are the key properties of [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 424.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-1-(thiadiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 126465971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).