1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane

C31H39ClF3N5O5S — CID 158598080

About 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane

1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane (PubChem CID 158598080) has the molecular formula C31H39ClF3N5O5S and a molecular weight of 686.20 g/mol. Its IUPAC name is 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
• PubChem CID: 158598080
• Molecular Formula: C31H39ClF3N5O5S
• Molecular Weight: 686.20 g/mol
• Exact Mass: 685.23
• IUPAC Name: 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane
• SMILES: C.COCCN(Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(OC(F)(F)F)c1)CC(C)C
• InChI: InChI=1S/C30H35ClF3N5O5S.CH4/c1-18(2)16-38(8-9-43-3)17-25-28(20-10-21(31)12-22(11-20)44-30(32,33)34)37-27(45-25)13-24(40)23-14-36-26(15-35-23)39-6-4-19(5-7-39)29(41)42;/h10-12,14-15,18-19H,4-9,13,16-17H2,1-3H3,(H,41,42);1H4
• InChIKey: HVGZRIJZXUFPER-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.20
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane (CID 158598080) is 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane.

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

The canonical SMILES for 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane is C.COCCN(Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(OC(F)(F)F)c1)CC(C)C.

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

The InChIKey is HVGZRIJZXUFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5O5S.CH4/c1-18(2)16-38(8-9-43-3)17-25-28(20-10-21(31)12-22(11-20)44-30(32,33)34)37-27(45-25)13-24(40)23-14-36-26(15-35-23)39-6-4-19(5-7-39)29(41)42;/h10-12,14-15,18-19H,4-9,13,16-17H2,1-3H3,(H,41,42);1H4.

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

1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane has a molecular weight of 686.20 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[3-chloro-5-(trifluoromethoxy)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid;methane is sourced from PubChem (CID 158598080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).