N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid

C31H31F3N4O4S — CID 56935387

IUPACN-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])(O)C([2H])([2H])N(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H30N4O2S.C2HF3O2/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25;3-2(4,5)1(6)7/h2-10,13,19-20,34H,11-12,14-18H2,1H3;(H,6,7)/i16D2,17D2;
InChIKeyWTTVGICKHPTUNH-ZBLPOJTCSA-N
MW616.70 g/mol
LogP5.49
Rot. Bonds7

About N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid

N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 56935387) has the molecular formula C31H31F3N4O4S and a molecular weight of 616.70 g/mol. Its IUPAC name is N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID56935387
Molecular FormulaC31H31F3N4O4S
Molecular Weight616.70 g/mol
Exact Mass616.23
IUPAC NameN-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])(O)C([2H])([2H])N(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H30N4O2S.C2HF3O2/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25;3-2(4,5)1(6)7/h2-10,13,19-20,34H,11-12,14-18H2,1H3;(H,6,7)/i16D2,17D2;
InChIKeyWTTVGICKHPTUNH-ZBLPOJTCSA-N
XLogP5.49
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid (CID 56935387) is N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])(O)C([2H])([2H])N(C)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1.
What is the InChIKey of N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WTTVGICKHPTUNH-ZBLPOJTCSA-N. The full InChI is InChI=1S/C29H30N4O2S.C2HF3O2/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25;3-2(4,5)1(6)7/h2-10,13,19-20,34H,11-12,14-18H2,1H3;(H,6,7)/i16D2,17D2;.
What are the key properties of N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid?
N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).