2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride

C42H57ClF6N8O3 — CID 160912789

IUPAC2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride
SMILESCN(C)CC(=O)O.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)CN(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl
InChIInChI=1S/C21H27F3N4O.C17H20F3N3.C4H9NO2.ClH/c1-14-10-15(27(4)19(29)13-26(2)3)12-28(11-14)18-8-7-17(21(22,23)24)20-16(18)6-5-9-25-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-5(2)3-4(6)7;/h5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;3H2,1-2H3,(H,6,7);1H/t14-,15+;11-,12+;;/m00../s1
InChIKeyLPYOEFBPEORHOH-QLYWIHCMSA-N
MW871.41 g/mol
LogP7.23
Rot. Bonds8

About 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride

2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride (PubChem CID 160912789) has the molecular formula C42H57ClF6N8O3 and a molecular weight of 871.41 g/mol. Its IUPAC name is 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride
PubChem CID160912789
Molecular FormulaC42H57ClF6N8O3
Molecular Weight871.41 g/mol
Exact Mass870.41
IUPAC Name2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride
SMILESCN(C)CC(=O)O.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)CN(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl
InChIInChI=1S/C21H27F3N4O.C17H20F3N3.C4H9NO2.ClH/c1-14-10-15(27(4)19(29)13-26(2)3)12-28(11-14)18-8-7-17(21(22,23)24)20-16(18)6-5-9-25-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-5(2)3-4(6)7;/h5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;3H2,1-2H3,(H,6,7);1H/t14-,15+;11-,12+;;/m00../s1
InChIKeyLPYOEFBPEORHOH-QLYWIHCMSA-N
XLogP7.23
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.41
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride?
The IUPAC name of 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride (CID 160912789) is 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride is CN(C)CC(=O)O.CN[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.C[C@H]1C[C@@H](N(C)C(=O)CN(C)C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.Cl.
What is the InChIKey of 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride?
The InChIKey is LPYOEFBPEORHOH-QLYWIHCMSA-N. The full InChI is InChI=1S/C21H27F3N4O.C17H20F3N3.C4H9NO2.ClH/c1-14-10-15(27(4)19(29)13-26(2)3)12-28(11-14)18-8-7-17(21(22,23)24)20-16(18)6-5-9-25-20;1-11-8-12(21-2)10-23(9-11)15-6-5-14(17(18,19)20)16-13(15)4-3-7-22-16;1-5(2)3-4(6)7;/h5-9,14-15H,10-13H2,1-4H3;3-7,11-12,21H,8-10H2,1-2H3;3H2,1-2H3,(H,6,7);1H/t14-,15+;11-,12+;;/m00../s1.
What are the key properties of 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride?
2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride has a molecular weight of 871.41 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)acetic acid;2-(dimethylamino)-N-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide;(3R,5S)-N,5-dimethyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 160912789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).