(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone

C19H19F2N3O2 — CID 120626677

IUPAC(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H19F2N3O2/c1-12-5-6-13(22)11-14(12)18(25)23-7-9-24(10-8-23)19(26)17-15(20)3-2-4-16(17)21/h2-6,11H,7-10,22H2,1H3
InChIKeyFRKIJQXYCXUHIK-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.45
Rot. Bonds2

About (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone

(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone (PubChem CID 120626677) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
PubChem CID120626677
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H19F2N3O2/c1-12-5-6-13(22)11-14(12)18(25)23-7-9-24(10-8-23)19(26)17-15(20)3-2-4-16(17)21/h2-6,11H,7-10,22H2,1H3
InChIKeyFRKIJQXYCXUHIK-UHFFFAOYSA-N
XLogP2.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
[4-(5-amino-3-methyl-2-pyridinyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 68540113
(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 120646250
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone (CID 120626677) is (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone?
The InChIKey is FRKIJQXYCXUHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-12-5-6-13(22)11-14(12)18(25)23-7-9-24(10-8-23)19(26)17-15(20)3-2-4-16(17)21/h2-6,11H,7-10,22H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone?
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone has a molecular weight of 359.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120626677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).