1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H32F6N4O3S — CID 118628387

IUPAC1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCc1cc(COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C32H32F6N4O3S/c1-3-5-23-15-22(17-45-26-9-8-21(14-19(26)2)20-10-12-41(13-11-20)18-31(33,34)35)28(46-23)25-6-4-7-27(40-25)42-29(32(36,37)38)24(16-39-42)30(43)44/h4,6-9,14-16,20H,3,5,10-13,17-18H2,1-2H3,(H,43,44)
InChIKeyVGSHLDMSRPXBDM-UHFFFAOYSA-N
MW666.69 g/mol
LogP8.29
Rot. Bonds10

About 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628387) has the molecular formula C32H32F6N4O3S and a molecular weight of 666.69 g/mol. Its IUPAC name is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628387
Molecular FormulaC32H32F6N4O3S
Molecular Weight666.69 g/mol
Exact Mass666.21
IUPAC Name1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCc1cc(COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1
InChIInChI=1S/C32H32F6N4O3S/c1-3-5-23-15-22(17-45-26-9-8-21(14-19(26)2)20-10-12-41(13-11-20)18-31(33,34)35)28(46-23)25-6-4-7-27(40-25)42-29(32(36,37)38)24(16-39-42)30(43)44/h4,6-9,14-16,20H,3,5,10-13,17-18H2,1-2H3,(H,43,44)
InChIKeyVGSHLDMSRPXBDM-UHFFFAOYSA-N
XLogP8.29
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.69
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628387) is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCc1cc(COc2ccc(C3CCN(CC(F)(F)F)CC3)cc2C)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)s1.
What is the InChIKey of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VGSHLDMSRPXBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6N4O3S/c1-3-5-23-15-22(17-45-26-9-8-21(14-19(26)2)20-10-12-41(13-11-20)18-31(33,34)35)28(46-23)25-6-4-7-27(40-25)42-29(32(36,37)38)24(16-39-42)30(43)44/h4,6-9,14-16,20H,3,5,10-13,17-18H2,1-2H3,(H,43,44).
What are the key properties of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 666.69 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]-5-propylthiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).