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

C29H33F3N6O4S — CID 78318585

IUPAC1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F3N6O4S/c1-17-5-3-4-8-38(17)16-23-25(19-11-20(29(30,31)32)13-21(12-19)42-2)35-28(43-23)36-26(39)22-14-34-24(15-33-22)37-9-6-18(7-10-37)27(40)41/h11-15,17-18H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t17-/m1/s1
InChIKeyNBNVYQDLCJSCBZ-QGZVFWFLSA-N
MW618.68 g/mol
LogP5.56
Rot. Bonds8

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

1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 78318585) has the molecular formula C29H33F3N6O4S and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID78318585
Molecular FormulaC29H33F3N6O4S
Molecular Weight618.68 g/mol
Exact Mass618.22
IUPAC Name1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F3N6O4S/c1-17-5-3-4-8-38(17)16-23-25(19-11-20(29(30,31)32)13-21(12-19)42-2)35-28(43-23)36-26(39)22-14-34-24(15-33-22)37-9-6-18(7-10-37)27(40)41/h11-15,17-18H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t17-/m1/s1
InChIKeyNBNVYQDLCJSCBZ-QGZVFWFLSA-N
XLogP5.56
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-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-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 78318585) is 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is NBNVYQDLCJSCBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H33F3N6O4S/c1-17-5-3-4-8-38(17)16-23-25(19-11-20(29(30,31)32)13-21(12-19)42-2)35-28(43-23)36-26(39)22-14-34-24(15-33-22)37-9-6-18(7-10-37)27(40)41/h11-15,17-18H,3-10,16H2,1-2H3,(H,40,41)(H,35,36,39)/t17-/m1/s1.
What are the key properties of 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 78318585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).