[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C28H32ClF3N4O3 — CID 69073331

IUPAC[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12)C(OC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32ClF3N4O3/c29-21-3-4-22-20(2-1-19(34-22)15-36-7-5-33-6-8-36)23(21)35-25(37)24(39-26(38)28(30,31)32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-4,16-18,24,33H,5-15H2,(H,35,37)
InChIKeyDEFKQKGSFDSNQP-UHFFFAOYSA-N
MW565.04 g/mol
LogP4.92
Rot. Bonds6

About [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69073331) has the molecular formula C28H32ClF3N4O3 and a molecular weight of 565.04 g/mol. Its IUPAC name is [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID69073331
Molecular FormulaC28H32ClF3N4O3
Molecular Weight565.04 g/mol
Exact Mass564.21
IUPAC Name[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12)C(OC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32ClF3N4O3/c29-21-3-4-22-20(2-1-19(34-22)15-36-7-5-33-6-8-36)23(21)35-25(37)24(39-26(38)28(30,31)32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-4,16-18,24,33H,5-15H2,(H,35,37)
InChIKeyDEFKQKGSFDSNQP-UHFFFAOYSA-N
XLogP4.92
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69073331) is [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(Nc1c(Cl)ccc2nc(CN3CCNCC3)ccc12)C(OC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is DEFKQKGSFDSNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O3/c29-21-3-4-22-20(2-1-19(34-22)15-36-7-5-33-6-8-36)23(21)35-25(37)24(39-26(38)28(30,31)32)27-12-16-9-17(13-27)11-18(10-16)14-27/h1-4,16-18,24,33H,5-15H2,(H,35,37).
What are the key properties of [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 565.04 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-2-[[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69073331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).