3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 146057245

IUPAC3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14(2)21(10-7-17(22)20-11-8-19-9-12-20)18(23)15-5-4-6-16(13-15)24-3;3-2(4,5)1(6)7/h4-6,13-14,19H,7-12H2,1-3H3;(H,6,7)
InChIKeyCIAFCYOVNZKVQA-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.00
Rot. Bonds6

About 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057245) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146057245
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14(2)21(10-7-17(22)20-11-8-19-9-12-20)18(23)15-5-4-6-16(13-15)24-3;3-2(4,5)1(6)7/h4-6,13-14,19H,7-12H2,1-3H3;(H,6,7)
InChIKeyCIAFCYOVNZKVQA-UHFFFAOYSA-N
XLogP2.00
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide
CID 146057250
4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146057244
N-cycloheptyl-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779474
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 50779419
N-(1-benzylpiperidin-4-yl)-3-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058464
3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057618
N-[(3-chlorophenyl)methyl]-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779674
N-[(4-fluorophenyl)methyl]-3,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057397
3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146061538
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058429
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
N-(2-chloroethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 63393651

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146057245) is 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CIAFCYOVNZKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-14(2)21(10-7-17(22)20-11-8-19-9-12-20)18(23)15-5-4-6-16(13-15)24-3;3-2(4,5)1(6)7/h4-6,13-14,19H,7-12H2,1-3H3;(H,6,7).
What are the key properties of 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).