3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one

C25H33F3N4O — CID 148714571

IUPAC3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
SMILESCC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CCN(C)CC1
InChIInChI=1S/C25H33F3N4O/c1-17-13-19(14-23(33)18(2)31-11-9-30(3)10-12-31)16-32(15-17)22-7-6-21(25(26,27)28)24-20(22)5-4-8-29-24/h4-8,17-19H,9-16H2,1-3H3/t17-,18?,19-/m0/s1
InChIKeyNXWFKRRNSHTDMY-JVUMBYKBSA-N
MW462.56 g/mol
LogP4.31
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one

3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one (PubChem CID 148714571) has the molecular formula C25H33F3N4O and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
PubChem CID148714571
Molecular FormulaC25H33F3N4O
Molecular Weight462.56 g/mol
Exact Mass462.26
IUPAC Name3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
SMILESCC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CCN(C)CC1
InChIInChI=1S/C25H33F3N4O/c1-17-13-19(14-23(33)18(2)31-11-9-30(3)10-12-31)16-32(15-17)22-7-6-21(25(26,27)28)24-20(22)5-4-8-29-24/h4-8,17-19H,9-16H2,1-3H3/t17-,18?,19-/m0/s1
InChIKeyNXWFKRRNSHTDMY-JVUMBYKBSA-N
XLogP4.31
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one (CID 148714571) is 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one is CC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CCN(C)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?
The InChIKey is NXWFKRRNSHTDMY-JVUMBYKBSA-N. The full InChI is InChI=1S/C25H33F3N4O/c1-17-13-19(14-23(33)18(2)31-11-9-30(3)10-12-31)16-32(15-17)22-7-6-21(25(26,27)28)24-20(22)5-4-8-29-24/h4-8,17-19H,9-16H2,1-3H3/t17-,18?,19-/m0/s1.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?
3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one has a molecular weight of 462.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one is sourced from PubChem (CID 148714571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).