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;dihydrochloride

C29H35Cl2F3N6O4S — CID 118619627

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;dihydrochloride
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C29H33F3N6O4S.2ClH/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);2*1H/t17-;;/m1../s1
InChIKeyKNCKJJZEQRUXFT-ZEECNFPPSA-N
MW691.60 g/mol
LogP6.40
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;dihydrochloride

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;dihydrochloride (PubChem CID 118619627) has the molecular formula C29H35Cl2F3N6O4S and a molecular weight of 691.60 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;dihydrochloride.

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;dihydrochloride
PubChem CID118619627
Molecular FormulaC29H35Cl2F3N6O4S
Molecular Weight691.60 g/mol
Exact Mass690.18
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;dihydrochloride
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C29H33F3N6O4S.2ClH/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);2*1H/t17-;;/m1../s1
InChIKeyKNCKJJZEQRUXFT-ZEECNFPPSA-N
XLogP6.40
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.60
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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;dihydrochloride?
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;dihydrochloride (CID 118619627) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is COc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCCC[C@H]2C)cc(C(F)(F)F)c1.Cl.Cl.
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;dihydrochloride?
The InChIKey is KNCKJJZEQRUXFT-ZEECNFPPSA-N. The full InChI is InChI=1S/C29H33F3N6O4S.2ClH/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);2*1H/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;dihydrochloride?
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;dihydrochloride has a molecular weight of 691.60 g/mol, XLogP of 6.40, 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;dihydrochloride is sourced from PubChem (CID 118619627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).