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

C19H25ClFNO3 — CID 110134000

IUPACN-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(F)cc2Cl)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25ClFNO3/c1-24-9-8-19(23)22-16-11-18(13-7-6-12(21)10-15(13)20)25-17-5-3-2-4-14(16)17/h6-7,10,14,16-18H,2-5,8-9,11H2,1H3,(H,22,23)/t14-,16+,17+,18+/m0/s1
InChIKeyVJLWFXABYAOHEF-DZOHQFGASA-N
MW369.86 g/mol
LogP4.02
Rot. Bonds5

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

N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110134000) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110134000
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(F)cc2Cl)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H25ClFNO3/c1-24-9-8-19(23)22-16-11-18(13-7-6-12(21)10-15(13)20)25-17-5-3-2-4-14(16)17/h6-7,10,14,16-18H,2-5,8-9,11H2,1H3,(H,22,23)/t14-,16+,17+,18+/m0/s1
InChIKeyVJLWFXABYAOHEF-DZOHQFGASA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110134000) is N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2ccc(F)cc2Cl)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is VJLWFXABYAOHEF-DZOHQFGASA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-24-9-8-19(23)22-16-11-18(13-7-6-12(21)10-15(13)20)25-17-5-3-2-4-14(16)17/h6-7,10,14,16-18H,2-5,8-9,11H2,1H3,(H,22,23)/t14-,16+,17+,18+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 369.86 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(2-chloro-4-fluorophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110134000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).