[(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

C23H23F5N2O — CID 56643300

IUPAC[(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
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC[C@H]2[C@H](CCCN2Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H23F5N2O/c24-19-9-15(10-20(25)12-19)13-29-7-2-4-17-14-30(8-6-21(17)29)22(31)16-3-1-5-18(11-16)23(26,27)28/h1,3,5,9-12,17,21H,2,4,6-8,13-14H2/t17-,21+/m1/s1
InChIKeyPRGVLEMQVOBMDU-UTKZUKDTSA-N
MW438.44 g/mol
LogP5.11
Rot. Bonds3

About [(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

[(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 (PubChem CID 56643300) has the molecular formula C23H23F5N2O and a molecular weight of 438.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56643300
Molecular FormulaC23H23F5N2O
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name[(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
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CC[C@H]2[C@H](CCCN2Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H23F5N2O/c24-19-9-15(10-20(25)12-19)13-29-7-2-4-17-14-30(8-6-21(17)29)22(31)16-3-1-5-18(11-16)23(26,27)28/h1,3,5,9-12,17,21H,2,4,6-8,13-14H2/t17-,21+/m1/s1
InChIKeyPRGVLEMQVOBMDU-UTKZUKDTSA-N
XLogP5.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

[(4aR,8aS)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(3-fluorophenyl)methanone
CID 42451284
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,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
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42501142
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
CID 26278432
4-fluoro-N-[[(3R)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]benzamide
CID 42356810
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-[3-(trifluoromethyl)phenyl]methanone
CID 102680051

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cccc(C(F)(F)F)c1)N1CC[C@H]2[C@H](CCCN2Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of [(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?
The InChIKey is PRGVLEMQVOBMDU-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H23F5N2O/c24-19-9-15(10-20(25)12-19)13-29-7-2-4-17-14-30(8-6-21(17)29)22(31)16-3-1-5-18(11-16)23(26,27)28/h1,3,5,9-12,17,21H,2,4,6-8,13-14H2/t17-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56643300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).