N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C19H22F4N2O3 — CID 172662794

IUPACN-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(F)cc(C(F)(F)F)c3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H22F4N2O3/c1-10(26)24-16-5-12-8-25(9-13(12)6-17(16)28-2)18(27)11-3-14(19(21,22)23)7-15(20)4-11/h3-4,7,12-13,16-17H,5-6,8-9H2,1-2H3,(H,24,26)/t12-,13+,16-,17-/m1/s1
InChIKeyXYDVTPPUMRENMW-DLTLXFJOSA-N
MW402.39 g/mol
LogP2.85
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172662794) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172662794
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3cc(F)cc(C(F)(F)F)c3)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H22F4N2O3/c1-10(26)24-16-5-12-8-25(9-13(12)6-17(16)28-2)18(27)11-3-14(19(21,22)23)7-15(20)4-11/h3-4,7,12-13,16-17H,5-6,8-9H2,1-2H3,(H,24,26)/t12-,13+,16-,17-/m1/s1
InChIKeyXYDVTPPUMRENMW-DLTLXFJOSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120655536
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128983742
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
(3-amino-5-fluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530093
(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
1-[(3S)-3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 167804141
N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663741
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172662794) is N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)c3cc(F)cc(C(F)(F)F)c3)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is XYDVTPPUMRENMW-DLTLXFJOSA-N. The full InChI is InChI=1S/C19H22F4N2O3/c1-10(26)24-16-5-12-8-25(9-13(12)6-17(16)28-2)18(27)11-3-14(19(21,22)23)7-15(20)4-11/h3-4,7,12-13,16-17H,5-6,8-9H2,1-2H3,(H,24,26)/t12-,13+,16-,17-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 402.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172662794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).