4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one

C18H23F3N2O3 — CID 167929692

IUPAC4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CC(C)C(F)(F)F)[C@@H](C)C2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-12(18(19,20)21)10-16(24)23-9-8-22(11-13(23)2)17(25)14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyLCTWTQPOCXFHRG-ABLWVSNPSA-N
MW372.39 g/mol
LogP2.96
Rot. Bonds4

About 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one

4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 167929692) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID167929692
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CC(C)C(F)(F)F)[C@@H](C)C2)cc1
InChIInChI=1S/C18H23F3N2O3/c1-12(18(19,20)21)10-16(24)23-9-8-22(11-13(23)2)17(25)14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3/t12?,13-/m0/s1
InChIKeyLCTWTQPOCXFHRG-ABLWVSNPSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
CID 98954832
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
1-[(2R)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 98637783
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98637865
[2-(1-aminoethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 81484356
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
CID 23545878
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-3-methylbutanamide
CID 110820567
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 167929692) is 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one is COc1ccc(C(=O)N2CCN(C(=O)CC(C)C(F)(F)F)[C@@H](C)C2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LCTWTQPOCXFHRG-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-12(18(19,20)21)10-16(24)23-9-8-22(11-13(23)2)17(25)14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 372.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(2S)-4-(4-methoxybenzoyl)-2-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167929692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).