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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethane;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
SMILESC.CCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=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
InChIKeyLDBIYQVRLTZPEH-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.05
Rot. Bonds10

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 NameMethane;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 CID159315353
Molecular FormulaC32H40F3N5O3S
Molecular Weight631.77 g/mol
Exact Mass631.28
IUPAC Namemethane;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
SMILESC.CCCC1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(C(F)(F)F)c1
InChIInChI=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
InChIKeyLDBIYQVRLTZPEH-UHFFFAOYSA-N
XLogP7.05
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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