[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone

C22H36F2N2O4 — CID 167328321

IUPAC[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CCN(C(=O)C3CCC(OC)CC3F)C(C)C2C)C(F)C1
InChIInChI=1S/C22H36F2N2O4/c1-13-14(2)26(22(28)18-8-6-16(30-4)12-20(18)24)10-9-25(13)21(27)17-7-5-15(29-3)11-19(17)23/h13-20H,5-12H2,1-4H3
InChIKeyVMLQIDAKQFEXON-UHFFFAOYSA-N
MW430.54 g/mol
LogP2.74
Rot. Bonds4

About [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone

[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone (PubChem CID 167328321) has the molecular formula C22H36F2N2O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone
PubChem CID167328321
Molecular FormulaC22H36F2N2O4
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Name[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2CCN(C(=O)C3CCC(OC)CC3F)C(C)C2C)C(F)C1
InChIInChI=1S/C22H36F2N2O4/c1-13-14(2)26(22(28)18-8-6-16(30-4)12-20(18)24)10-9-25(13)21(27)17-7-5-15(29-3)11-19(17)23/h13-20H,5-12H2,1-4H3
InChIKeyVMLQIDAKQFEXON-UHFFFAOYSA-N
XLogP2.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxy-2-fluorocyclohexyl)-[(3R,5R)-4-(2-fluoro-4-methoxycyclohexanecarbonyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 167328315
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
1-chloro-2-fluoro-4-methoxycyclohexane
CID 44558031
4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 149145912
2-fluoro-4-methoxycyclohexane-1-carbaldehyde
CID 89112696
ethane;methyl 4-methoxy-2-methylpiperidine-1-carboxylate
CID 164564582
[(3S)-3-methoxypyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 131201233
cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
(4-methoxy-2-methylpiperidin-1-yl)-[4-(methylamino)oxolan-3-yl]methanone
CID 114220982
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]ethanone
CID 112622267
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 112622300
[(1S,3S)-3-methoxycyclopentyl]carbamic acid
CID 135318660

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone?
The IUPAC name of [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone (CID 167328321) is [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone?
The canonical SMILES for [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2CCN(C(=O)C3CCC(OC)CC3F)C(C)C2C)C(F)C1.
What is the InChIKey of [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone?
The InChIKey is VMLQIDAKQFEXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2N2O4/c1-13-14(2)26(22(28)18-8-6-16(30-4)12-20(18)24)10-9-25(13)21(27)17-7-5-15(29-3)11-19(17)23/h13-20H,5-12H2,1-4H3.
What are the key properties of [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone?
[4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone has a molecular weight of 430.54 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methoxycyclohexanecarbonyl)-2,3-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxycyclohexyl)methanone is sourced from PubChem (CID 167328321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).