4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O5 — CID 46259348

IUPAC4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCN(CC3CCCO3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.2C2HF3O2/c1-15-13-19(20-18-7-3-2-6-17(15)18)22-10-8-21(9-11-22)14-16-5-4-12-23-16;2*3-2(4,5)1(6)7/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3;2*(H,6,7)
InChIKeyKHIANOMHZRWGOJ-UHFFFAOYSA-N
MW539.47 g/mol
LogP4.11
Rot. Bonds3

About 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)

4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46259348) has the molecular formula C23H27F6N3O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID46259348
Molecular FormulaC23H27F6N3O5
Molecular Weight539.47 g/mol
Exact Mass539.19
IUPAC Name4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCN(CC3CCCO3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.2C2HF3O2/c1-15-13-19(20-18-7-3-2-6-17(15)18)22-10-8-21(9-11-22)14-16-5-4-12-23-16;2*3-2(4,5)1(6)7/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3;2*(H,6,7)
InChIKeyKHIANOMHZRWGOJ-UHFFFAOYSA-N
XLogP4.11
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid) (CID 46259348) is 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid) is Cc1cc(N2CCN(CC3CCCO3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KHIANOMHZRWGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.2C2HF3O2/c1-15-13-19(20-18-7-3-2-6-17(15)18)22-10-8-21(9-11-22)14-16-5-4-12-23-16;2*3-2(4,5)1(6)7/h2-3,6-7,13,16H,4-5,8-12,14H2,1H3;2*(H,6,7).
What are the key properties of 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]quinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).