N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C17H21ClFNO2 — CID 110134004

IUPACN-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(11-6-7-13(18)14(19)8-11)22-16-5-3-2-4-12(15)16/h6-8,12,15-17H,2-5,9H2,1H3,(H,20,21)/t12-,15+,16+,17+/m0/s1
InChIKeyRXHRCHSQVJCTHD-WBQNTZJQSA-N
MW325.81 g/mol
LogP4.00
Rot. Bonds2

About N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134004) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134004
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(11-6-7-13(18)14(19)8-11)22-16-5-3-2-4-12(15)16/h6-8,12,15-17H,2-5,9H2,1H3,(H,20,21)/t12-,15+,16+,17+/m0/s1
InChIKeyRXHRCHSQVJCTHD-WBQNTZJQSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 66975290
2-(3-(4-chlorophenyl)isochroman-1-yl)-N-methylethanamine
CID 52944332
N-[(2S*,4R*,6S*)-2-benzyl-6-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50950810
N-[(2R,6S)-2,6-diphenyloxan-4-yl]acetamide
CID 12601075
N-[(2S*,4R*,6S*)-2-(2,6-difluorophenyl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50949704
N-[(2S*,4R*,6S*)-2-benzyl-6-(3-fluoro-5-methylphenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50951113
N-[(2S,4R,6R)-2-(6-chloro-2-fluoro-3-methylphenyl)-6-propan-2-yloxan-4-yl]acetamide
CID 50953176
N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(3-fluoro-5-methylphenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50964244
N-[(2R,4R,4aS,8aR)-2-(2-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110133955
N-[(2R,4R,4aS,8aR)-2-(4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110133957
N-[(2R,4R,4aS,8aR)-2-(2,6-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110133976
N-[(2R,4R,4aS,8aR)-2-(2,5-difluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
CID 110133983

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134004) is N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is RXHRCHSQVJCTHD-WBQNTZJQSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c1-10(21)20-15-9-17(11-6-7-13(18)14(19)8-11)22-16-5-3-2-4-12(15)16/h6-8,12,15-17H,2-5,9H2,1H3,(H,20,21)/t12-,15+,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 325.81 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(4-chloro-3-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).