N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H25FN4O3 — CID 172662901

IUPACN-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3nc(-c4ccc(F)cc4)[nH]c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25FN4O3/c1-11-19(25-20(23-11)13-3-5-16(22)6-4-13)21(29)26-9-14-7-17(24-12(2)27)18(28)8-15(14)10-26/h3-6,14-15,17-18,28H,7-10H2,1-2H3,(H,23,25)(H,24,27)/t14-,15+,17-,18-/m1/s1
InChIKeyFWHRHMWDIBZLIP-CYGHRXIMSA-N
MW400.45 g/mol
LogP1.87
Rot. Bonds3

About N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172662901) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172662901
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3nc(-c4ccc(F)cc4)[nH]c3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H25FN4O3/c1-11-19(25-20(23-11)13-3-5-16(22)6-4-13)21(29)26-9-14-7-17(24-12(2)27)18(28)8-15(14)10-26/h3-6,14-15,17-18,28H,7-10H2,1-2H3,(H,23,25)(H,24,27)/t14-,15+,17-,18-/m1/s1
InChIKeyFWHRHMWDIBZLIP-CYGHRXIMSA-N
XLogP1.87
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 172657606
[1-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 146039511
[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(5-methyl-2-phenyl-1H-imidazol-4-yl)methanone
CID 56873824
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 164693392
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643148
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 146045935
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]methanone
CID 146042466
[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 146045217
6-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-1,6,10-triazabicyclo[11.4.0]heptadecan-11-one
CID 157014979
9-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163312967
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 154563739

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172662901) is N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3nc(-c4ccc(F)cc4)[nH]c3C)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is FWHRHMWDIBZLIP-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-11-19(25-20(23-11)13-3-5-16(22)6-4-13)21(29)26-9-14-7-17(24-12(2)27)18(28)8-15(14)10-26/h3-6,14-15,17-18,28H,7-10H2,1-2H3,(H,23,25)(H,24,27)/t14-,15+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 400.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172662901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).