2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid

C28H34ClF3N4O3 — CID 10196629

IUPAC2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33ClN4O.C2HF3O2/c27-22-3-4-23-21(2-1-20(29-23)16-31-7-5-28-6-8-31)25(22)30-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;3-2(4,5)1(6)7/h1-4,17-19,28H,5-16H2,(H,30,32);(H,6,7)
InChIKeyLDQQPRKIQRQYBD-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.47
Rot. Bonds5

About 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid

2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 10196629) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID10196629
Molecular FormulaC28H34ClF3N4O3
Molecular Weight567.05 g/mol
Exact Mass566.23
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33ClN4O.C2HF3O2/c27-22-3-4-23-21(2-1-20(29-23)16-31-7-5-28-6-8-31)25(22)30-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;3-2(4,5)1(6)7/h1-4,17-19,28H,5-16H2,(H,30,32);(H,6,7)
InChIKeyLDQQPRKIQRQYBD-UHFFFAOYSA-N
XLogP5.47
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-Adamantyl)-N-(6-chloro-2-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
CID 45270588
N-[6-Chloro-2-(1-piperazinyl)-5-quinolinyl]-4-(trifluoromethyl)-cyclohexaneacetamide
CID 11408427
[1-(1-Adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 69073331
N-(2,6-Dichloro-5-quinolinyl)-4-(trifluoromethyl)-cyclohexaneacetamide
CID 86609736
2-(1-adamantyl)-N-[6-chloro-2-[[3-(methylamino)propylamino]methyl]quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 87681095
[[2-(1-Adamantyl)acetyl]-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino] 2,2,2-trifluoroacetate
CID 140033491
N-[2-(3-aminopropyl)-6-chloroquinolin-5-yl]-2-cyclohexylacetamide;2,2,2-trifluoroacetic acid
CID 142972259
2-(1-adamantyl)-N-[6-chloro-2-[[[(3R)-pyrrolidin-3-yl]amino]methyl]quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 157940760
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 163267134
N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
CID 167099555
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
CID 175735742
4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175816661

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid (CID 10196629) is 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LDQQPRKIQRQYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O.C2HF3O2/c27-22-3-4-23-21(2-1-20(29-23)16-31-7-5-28-6-8-31)25(22)30-24(32)15-26-12-17-9-18(13-26)11-19(10-17)14-26;3-2(4,5)1(6)7/h1-4,17-19,28H,5-16H2,(H,30,32);(H,6,7).
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid?
2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.05 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10196629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).