methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C32H40F3N5O3S — CID 159315353

About methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159315353) has the molecular formula C32H40F3N5O3S and a molecular weight of 631.77 g/mol. Its IUPAC name is methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159315353
• Molecular Formula: C32H40F3N5O3S
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.28
• IUPAC Name: methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: C.CCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H36F3N5O3S.CH4/c1-3-5-22-6-4-11-39(22)18-26-29(21-8-7-19(2)23(14-21)31(32,33)34)37-28(43-26)15-25(40)24-16-36-27(17-35-24)38-12-9-20(10-13-38)30(41)42;/h7-8,14,16-17,20,22H,3-6,9-13,15,18H2,1-2H3,(H,41,42);1H4
• InChIKey: LDBIYQVRLTZPEH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159315353) is methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is C.CCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1.

What is the InChIKey of methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is LDBIYQVRLTZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3S.CH4/c1-3-5-22-6-4-11-39(22)18-26-29(21-8-7-19(2)23(14-21)31(32,33)34)37-28(43-26)15-25(40)24-16-36-27(17-35-24)38-12-9-20(10-13-38)30(41)42;/h7-8,14,16-17,20,22H,3-6,9-13,15,18H2,1-2H3,(H,41,42);1H4.

What are the key properties of methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 631.77 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;1-[5-[2-[4-[4-methyl-3-(trifluoromethyl)phenyl]-5-[(2-propylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159315353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).