2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide

C23H30F3N5O — CID 129241135

IUPAC2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C23H30F3N5O/c1-16-12-17(28-21(32)15-30-10-8-29(2)9-11-30)14-31(13-16)20-6-5-19(23(24,25)26)22-18(20)4-3-7-27-22/h3-7,16-17H,8-15H2,1-2H3,(H,28,32)/t16-,17+/m0/s1
InChIKeyUBBZWPPQADSHQO-DLBZAZTESA-N
MW449.52 g/mol
LogP2.83
Rot. Bonds4

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

2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (PubChem CID 129241135) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
PubChem CID129241135
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESC[C@H]1C[C@@H](NC(=O)CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C23H30F3N5O/c1-16-12-17(28-21(32)15-30-10-8-29(2)9-11-30)14-31(13-16)20-6-5-19(23(24,25)26)22-18(20)4-3-7-27-22/h3-7,16-17H,8-15H2,1-2H3,(H,28,32)/t16-,17+/m0/s1
InChIKeyUBBZWPPQADSHQO-DLBZAZTESA-N
XLogP2.83
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (CID 129241135) is 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is C[C@H]1C[C@@H](NC(=O)CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The InChIKey is UBBZWPPQADSHQO-DLBZAZTESA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-16-12-17(28-21(32)15-30-10-8-29(2)9-11-30)14-31(13-16)20-6-5-19(23(24,25)26)22-18(20)4-3-7-27-22/h3-7,16-17H,8-15H2,1-2H3,(H,28,32)/t16-,17+/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 129241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).