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

C23H27F6N5O — CID 156694866

IUPAC2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESCN1CCN(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1
InChIInChI=1S/C23H27F6N5O/c1-32-7-9-33(10-8-32)14-20(35)31-16-11-15(22(24,25)26)12-34(13-16)19-5-4-18(23(27,28)29)21-17(19)3-2-6-30-21/h2-6,15-16H,7-14H2,1H3,(H,31,35)/t15-,16+/m0/s1
InChIKeyNJVDVJLIDPORBE-JKSUJKDBSA-N
MW503.49 g/mol
LogP3.37
Rot. Bonds4

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

2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (PubChem CID 156694866) has the molecular formula C23H27F6N5O and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
PubChem CID156694866
Molecular FormulaC23H27F6N5O
Molecular Weight503.49 g/mol
Exact Mass503.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
SMILESCN1CCN(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1
InChIInChI=1S/C23H27F6N5O/c1-32-7-9-33(10-8-32)14-20(35)31-16-11-15(22(24,25)26)12-34(13-16)19-5-4-18(23(27,28)29)21-17(19)3-2-6-30-21/h2-6,15-16H,7-14H2,1H3,(H,31,35)/t15-,16+/m0/s1
InChIKeyNJVDVJLIDPORBE-JKSUJKDBSA-N
XLogP3.37
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.37
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-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide (CID 156694866) is 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-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-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is CN1CCN(CC(=O)N[C@@H]2C[C@H](C(F)(F)F)CN(c3ccc(C(F)(F)F)c4ncccc34)C2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
The InChIKey is NJVDVJLIDPORBE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H27F6N5O/c1-32-7-9-33(10-8-32)14-20(35)31-16-11-15(22(24,25)26)12-34(13-16)19-5-4-18(23(27,28)29)21-17(19)3-2-6-30-21/h2-6,15-16H,7-14H2,1H3,(H,31,35)/t15-,16+/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide has a molecular weight of 503.49 g/mol, XLogP of 3.37, 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-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide is sourced from PubChem (CID 156694866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).