3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide

C20H19ClFNO3 — CID 157193523

IUPAC3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@H]1c2ccccc2C[C@@H]1CCO
InChIInChI=1S/C20H19ClFNO3/c21-16-6-5-12(9-17(16)22)10-18(25)20(26)23-19-14(7-8-24)11-13-3-1-2-4-15(13)19/h1-6,9,14,19,24H,7-8,10-11H2,(H,23,26)/t14-,19+/m0/s1
InChIKeyWWHOTLHYYLJGEY-IFXJQAMLSA-N
MW375.83 g/mol
LogP3.00
Rot. Bonds6

About 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide

3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide (PubChem CID 157193523) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
PubChem CID157193523
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
SMILESO=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@H]1c2ccccc2C[C@@H]1CCO
InChIInChI=1S/C20H19ClFNO3/c21-16-6-5-12(9-17(16)22)10-18(25)20(26)23-19-14(7-8-24)11-13-3-1-2-4-15(13)19/h1-6,9,14,19,24H,7-8,10-11H2,(H,23,26)/t14-,19+/m0/s1
InChIKeyWWHOTLHYYLJGEY-IFXJQAMLSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl]-(diaminomethylidene)azanium formate
CID 160903412
3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate
CID 158680676
2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate
CID 71718883
2-[(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-ol
CID 107885946
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
CID 158420580
1-(4-chloro-3-fluorophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110907999
N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 155396740
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-2-(3-fluorophenyl)acetamide
CID 114302053
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 110903629
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide (CID 157193523) is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide is O=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@H]1c2ccccc2C[C@@H]1CCO.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?
The InChIKey is WWHOTLHYYLJGEY-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-16-6-5-12(9-17(16)22)10-18(25)20(26)23-19-14(7-8-24)11-13-3-1-2-4-15(13)19/h1-6,9,14,19,24H,7-8,10-11H2,(H,23,26)/t14-,19+/m0/s1.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide?
3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide has a molecular weight of 375.83 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide is sourced from PubChem (CID 157193523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).