N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide

C15H19F3N2O3 — CID 96539789

IUPACN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
SMILESCOc1cccc2c1OC[C@@H](NC(=O)CCNCC(F)(F)F)C2
InChIInChI=1S/C15H19F3N2O3/c1-22-12-4-2-3-10-7-11(8-23-14(10)12)20-13(21)5-6-19-9-15(16,17)18/h2-4,11,19H,5-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyQYXQVZIXHUGCRW-NSHDSACASA-N
MW332.32 g/mol
LogP1.66
Rot. Bonds6

About N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide

N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide (PubChem CID 96539789) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide.

Molecular Properties

Compound NameN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
PubChem CID96539789
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC NameN-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide
SMILESCOc1cccc2c1OC[C@@H](NC(=O)CCNCC(F)(F)F)C2
InChIInChI=1S/C15H19F3N2O3/c1-22-12-4-2-3-10-7-11(8-23-14(10)12)20-13(21)5-6-19-9-15(16,17)18/h2-4,11,19H,5-9H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyQYXQVZIXHUGCRW-NSHDSACASA-N
XLogP1.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(5-methyltetrazol-1-yl)propanamide
CID 131906368
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 131930153
1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 126773502
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 137222532
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396887
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]thiomorpholine-4-carboxamide
CID 95977711
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 131932776
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
4-acetyl-N-[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,4-diazepane-1-carboxamide
CID 95568985
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]ethanesulfonamide
CID 93072784
2-cyclopropyl-N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-1H-pyrrole-3-carboxamide
CID 126812603

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide?
The IUPAC name of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide (CID 96539789) is N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide.
What is the SMILES notation for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide?
The canonical SMILES for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide is COc1cccc2c1OC[C@@H](NC(=O)CCNCC(F)(F)F)C2.
What is the InChIKey of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide?
The InChIKey is QYXQVZIXHUGCRW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-22-12-4-2-3-10-7-11(8-23-14(10)12)20-13(21)5-6-19-9-15(16,17)18/h2-4,11,19H,5-9H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide?
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide has a molecular weight of 332.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2,2,2-trifluoroethylamino)propanamide is sourced from PubChem (CID 96539789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).