4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid

C21H29F4N3O5 — CID 118742186

IUPAC4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)OCCCN(CC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O3.C2HF3O2/c1-15(2)26-13-3-10-23(14-18(24)22-11-8-21-9-12-22)19(25)16-4-6-17(20)7-5-16;3-2(4,5)1(6)7/h4-7,15,21H,3,8-14H2,1-2H3;(H,6,7)
InChIKeyDJQVYPRZQACGQM-UHFFFAOYSA-N
MW479.47 g/mol
LogP2.15
Rot. Bonds8

About 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid

4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118742186) has the molecular formula C21H29F4N3O5 and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118742186
Molecular FormulaC21H29F4N3O5
Molecular Weight479.47 g/mol
Exact Mass479.20
IUPAC Name4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)OCCCN(CC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28FN3O3.C2HF3O2/c1-15(2)26-13-3-10-23(14-18(24)22-11-8-21-9-12-22)19(25)16-4-6-17(20)7-5-16;3-2(4,5)1(6)7/h4-7,15,21H,3,8-14H2,1-2H3;(H,6,7)
InChIKeyDJQVYPRZQACGQM-UHFFFAOYSA-N
XLogP2.15
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid (CID 118742186) is 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)OCCCN(CC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DJQVYPRZQACGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3.C2HF3O2/c1-15(2)26-13-3-10-23(14-18(24)22-11-8-21-9-12-22)19(25)16-4-6-17(20)7-5-16;3-2(4,5)1(6)7/h4-7,15,21H,3,8-14H2,1-2H3;(H,6,7).
What are the key properties of 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 479.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).