1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C30H35F3N6O5S — CID 118619633

IUPAC1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(C)(CO)C2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O5S/c1-29(17-40)8-3-9-38(16-29)15-23-25(19-4-5-22(44-2)20(12-19)30(31,32)33)36-28(45-23)37-26(41)21-13-35-24(14-34-21)39-10-6-18(7-11-39)27(42)43/h4-5,12-14,18,40H,3,6-11,15-17H2,1-2H3,(H,42,43)(H,36,37,41)
InChIKeyDBDSKSZPWPGXMR-UHFFFAOYSA-N
MW648.71 g/mol
LogP4.78
Rot. Bonds9

About 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118619633) has the molecular formula C30H35F3N6O5S and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118619633
Molecular FormulaC30H35F3N6O5S
Molecular Weight648.71 g/mol
Exact Mass648.23
IUPAC Name1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(C)(CO)C2)cc1C(F)(F)F
InChIInChI=1S/C30H35F3N6O5S/c1-29(17-40)8-3-9-38(16-29)15-23-25(19-4-5-22(44-2)20(12-19)30(31,32)33)36-28(45-23)37-26(41)21-13-35-24(14-34-21)39-10-6-18(7-11-39)27(42)43/h4-5,12-14,18,40H,3,6-11,15-17H2,1-2H3,(H,42,43)(H,36,37,41)
InChIKeyDBDSKSZPWPGXMR-UHFFFAOYSA-N
XLogP4.78
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118619633) is 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC(C)(CO)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DBDSKSZPWPGXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O5S/c1-29(17-40)8-3-9-38(16-29)15-23-25(19-4-5-22(44-2)20(12-19)30(31,32)33)36-28(45-23)37-26(41)21-13-35-24(14-34-21)39-10-6-18(7-11-39)27(42)43/h4-5,12-14,18,40H,3,6-11,15-17H2,1-2H3,(H,42,43)(H,36,37,41).
What are the key properties of 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118619633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).