1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one

C23H27F5N4O — CID 149092177

IUPAC1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCN1CCN(CC(=O)CC2CN(c3ccc(C(F)(F)F)c4ncccc34)CC(F)(F)C2)CC1
InChIInChI=1S/C23H27F5N4O/c1-30-7-9-31(10-8-30)14-17(33)11-16-12-22(24,25)15-32(13-16)20-5-4-19(23(26,27)28)21-18(20)3-2-6-29-21/h2-6,16H,7-15H2,1H3
InChIKeyQSPISSPAPNKLKO-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.92
Rot. Bonds5

About 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one

1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 149092177) has the molecular formula C23H27F5N4O and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
PubChem CID149092177
Molecular FormulaC23H27F5N4O
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCN1CCN(CC(=O)CC2CN(c3ccc(C(F)(F)F)c4ncccc34)CC(F)(F)C2)CC1
InChIInChI=1S/C23H27F5N4O/c1-30-7-9-31(10-8-30)14-17(33)11-16-12-22(24,25)15-32(13-16)20-5-4-19(23(26,27)28)21-18(20)3-2-6-29-21/h2-6,16H,7-15H2,1H3
InChIKeyQSPISSPAPNKLKO-UHFFFAOYSA-N
XLogP3.92
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one (CID 149092177) is 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one is CN1CCN(CC(=O)CC2CN(c3ccc(C(F)(F)F)c4ncccc34)CC(F)(F)C2)CC1.
What is the InChIKey of 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is QSPISSPAPNKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N4O/c1-30-7-9-31(10-8-30)14-17(33)11-16-12-22(24,25)15-32(13-16)20-5-4-19(23(26,27)28)21-18(20)3-2-6-29-21/h2-6,16H,7-15H2,1H3.
What are the key properties of 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one has a molecular weight of 470.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-difluoro-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-3-(4-methylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 149092177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).