(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

C18H27FN2O2 — CID 154607808

IUPAC(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2C)c(F)cc1C(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-12-11-20(5)7-8-21(12)17(22)13-9-16(23-6)14(10-15(13)19)18(2,3)4/h9-10,12H,7-8,11H2,1-6H3
InChIKeyFWAPUQRDORRBAI-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.91
Rot. Bonds2

About (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone

(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (PubChem CID 154607808) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
PubChem CID154607808
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2C)c(F)cc1C(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-12-11-20(5)7-8-21(12)17(22)13-9-16(23-6)14(10-15(13)19)18(2,3)4/h9-10,12H,7-8,11H2,1-6H3
InChIKeyFWAPUQRDORRBAI-UHFFFAOYSA-N
XLogP2.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2,4-dimethylpiperazin-1-yl]-(2-fluoro-5-methoxy-4-methylphenyl)methanone
CID 146329900
(2,5-dimethoxyphenyl)-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
CID 97094005
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(2-methoxyphenyl)-1H-pyrrol-3-yl]methanone
CID 97093981
5-(2,4-dimethylpiperazine-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 71877292
(2,4-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
CID 103816640
(2,4-dimethylpiperazin-1-yl)-[5-(2-fluoro-4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 71877149
tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171906086
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950185
5-[(2S)-2,4-dimethylpiperazine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 97067605

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone (CID 154607808) is (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2C)c(F)cc1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is FWAPUQRDORRBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12-11-20(5)7-8-21(12)17(22)13-9-16(23-6)14(10-15(13)19)18(2,3)4/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone?
(4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 322.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-fluoro-5-methoxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 154607808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).