1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C19H26BrF3N2O2 — CID 98501171

IUPAC1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C19H26BrF3N2O2/c20-18-8-13-5-14(9-18)7-17(6-13,12-18)10-15(26)24-1-3-25(4-2-24)16(27)11-19(21,22)23/h13-14H,1-12H2/t13-,14-,17?,18?/m1/s1
InChIKeyZDOMOQKOZAXULA-JDPPGYRCSA-N
MW451.33 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 98501171) has the molecular formula C19H26BrF3N2O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID98501171
Molecular FormulaC19H26BrF3N2O2
Molecular Weight451.33 g/mol
Exact Mass450.11
IUPAC Name1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1
InChIInChI=1S/C19H26BrF3N2O2/c20-18-8-13-5-14(9-18)7-17(6-13,12-18)10-15(26)24-1-3-25(4-2-24)16(27)11-19(21,22)23/h13-14H,1-12H2/t13-,14-,17?,18?/m1/s1
InChIKeyZDOMOQKOZAXULA-JDPPGYRCSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 98501171) is 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCN(C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is ZDOMOQKOZAXULA-JDPPGYRCSA-N. The full InChI is InChI=1S/C19H26BrF3N2O2/c20-18-8-13-5-14(9-18)7-17(6-13,12-18)10-15(26)24-1-3-25(4-2-24)16(27)11-19(21,22)23/h13-14H,1-12H2/t13-,14-,17?,18?/m1/s1.
What are the key properties of 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 451.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 98501171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).