[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone

C18H25F3N4O3 — CID 72908835

IUPAC[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@]2(O)CCN(Cc3nc(C(F)(F)F)no3)C[C@@H]2C1
InChIInChI=1S/C18H25F3N4O3/c19-18(20,21)16-22-14(28-23-16)11-24-7-5-17(27)6-8-25(10-13(17)9-24)15(26)12-3-1-2-4-12/h12-13,27H,1-11H2/t13-,17-/m1/s1
InChIKeyLDBKNVQTELCGQH-CXAGYDPISA-N
MW402.42 g/mol
LogP2.06
Rot. Bonds3

About [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone

[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (PubChem CID 72908835) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
PubChem CID72908835
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Name[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@]2(O)CCN(Cc3nc(C(F)(F)F)no3)C[C@@H]2C1
InChIInChI=1S/C18H25F3N4O3/c19-18(20,21)16-22-14(28-23-16)11-24-7-5-17(27)6-8-25(10-13(17)9-24)15(26)12-3-1-2-4-12/h12-13,27H,1-11H2/t13-,17-/m1/s1
InChIKeyLDBKNVQTELCGQH-CXAGYDPISA-N
XLogP2.06
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone with MolForge

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Related Compounds

[(4aS,8aS)-4a-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133134930
[(4aR,8aR)-7-(furan-2-ylmethyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72912623
(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 72878100
[(4aR,8aR)-4a-hydroxy-7-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574
azepan-1-yl-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 56825800
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 122565038
[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133126999
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
[(4aS,8aS)-4a-hydroxy-7-(3-methyl-1,2-oxazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72855072
[(4aR,8aR)-4a-hydroxy-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72878062

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (CID 72908835) is [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CC[C@]2(O)CCN(Cc3nc(C(F)(F)F)no3)C[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The InChIKey is LDBKNVQTELCGQH-CXAGYDPISA-N. The full InChI is InChI=1S/C18H25F3N4O3/c19-18(20,21)16-22-14(28-23-16)11-24-7-5-17(27)6-8-25(10-13(17)9-24)15(26)12-3-1-2-4-12/h12-13,27H,1-11H2/t13-,17-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
[(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone has a molecular weight of 402.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-hydroxy-7-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 72908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).