[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

C20H19F3N2O2 — CID 110400062

IUPAC[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C2CCOc3ccccc32)CC1
InChIInChI=1S/C20H19F3N2O2/c21-15-6-5-14(18(22)19(15)23)20(26)25-10-8-24(9-11-25)16-7-12-27-17-4-2-1-3-13(16)17/h1-6,16H,7-12H2
InChIKeyHPKWNIJOPKWXAS-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.39
Rot. Bonds2

About [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone

[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 110400062) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID110400062
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C2CCOc3ccccc32)CC1
InChIInChI=1S/C20H19F3N2O2/c21-15-6-5-14(18(22)19(15)23)20(26)25-10-8-24(9-11-25)16-7-12-27-17-4-2-1-3-13(16)17/h1-6,16H,7-12H2
InChIKeyHPKWNIJOPKWXAS-UHFFFAOYSA-N
XLogP3.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 110400066
5-[4-(3,4-dihydro-2H-chromen-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110741036
1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110400059
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110636848
1-[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 110400041
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978
2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108533885

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 110400062) is [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCN(C2CCOc3ccccc32)CC1.
What is the InChIKey of [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is HPKWNIJOPKWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-15-6-5-14(18(22)19(15)23)20(26)25-10-8-24(9-11-25)16-7-12-27-17-4-2-1-3-13(16)17/h1-6,16H,7-12H2.
What are the key properties of [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 376.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-chromen-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110400062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).