(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide

C19H15FN2O2 — CID 98448720

IUPAC(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
SMILESN#C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H15FN2O2/c20-15-6-8-16(9-7-15)22-19(24)17(11-21)18(23)14-5-4-12-2-1-3-13(12)10-14/h4-10,17H,1-3H2,(H,22,24)/t17-/m1/s1
InChIKeyWHQTUUOMFVDTNQ-QGZVFWFLSA-N
MW322.34 g/mol
LogP3.28
Rot. Bonds4

About (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide

(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide (PubChem CID 98448720) has the molecular formula C19H15FN2O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
PubChem CID98448720
Molecular FormulaC19H15FN2O2
Molecular Weight322.34 g/mol
Exact Mass322.11
IUPAC Name(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide
SMILESN#C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H15FN2O2/c20-15-6-8-16(9-7-15)22-19(24)17(11-21)18(23)14-5-4-12-2-1-3-13(12)10-14/h4-10,17H,1-3H2,(H,22,24)/t17-/m1/s1
InChIKeyWHQTUUOMFVDTNQ-QGZVFWFLSA-N
XLogP3.28
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17495760
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51153751
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide (CID 98448720) is (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide is N#C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide?
The InChIKey is WHQTUUOMFVDTNQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15FN2O2/c20-15-6-8-16(9-7-15)22-19(24)17(11-21)18(23)14-5-4-12-2-1-3-13(12)10-14/h4-10,17H,1-3H2,(H,22,24)/t17-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide?
(2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide has a molecular weight of 322.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(2,3-dihydro-1H-inden-5-yl)-N-(4-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 98448720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).