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

C32H38F3N5O3S — CID 159317544

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

1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159317544) has the molecular formula C32H38F3N5O3S and a molecular weight of 629.75 g/mol. Its IUPAC name is 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 159317544
• Molecular Formula: C32H38F3N5O3S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.26
• IUPAC Name: 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H38F3N5O3S/c1-3-4-6-23-7-5-12-40(23)19-27-30(22-9-8-20(2)24(15-22)32(33,34)35)38-29(44-27)16-26(41)25-17-37-28(18-36-25)39-13-10-21(11-14-39)31(42)43/h8-9,15,17-18,21,23H,3-7,10-14,16,19H2,1-2H3,(H,42,43)
• InChIKey: LDIIDLMNEGAEPK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159317544) is 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1.

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

The InChIKey is LDIIDLMNEGAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O3S/c1-3-4-6-23-7-5-12-40(23)19-27-30(22-9-8-20(2)24(15-22)32(33,34)35)38-29(44-27)16-26(41)25-17-37-28(18-36-25)39-13-10-21(11-14-39)31(42)43/h8-9,15,17-18,21,23H,3-7,10-14,16,19H2,1-2H3,(H,42,43).

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

1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 629.75 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[(2-butylpyrrolidin-1-yl)methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).