1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H29F3N4O4S — CID 118628493

IUPAC1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(OCc3ccsc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C30H29F3N4O4S/c1-3-26(38)36-12-9-19(10-13-36)20-7-8-24(18(2)15-20)41-17-21-11-14-42-27(21)23-5-4-6-25(35-23)37-28(30(31,32)33)22(16-34-37)29(39)40/h4-8,11,14-16,19H,3,9-10,12-13,17H2,1-2H3,(H,39,40)
InChIKeyFQTGLXVGVNWFCD-UHFFFAOYSA-N
MW598.65 g/mol
LogP6.72
Rot. Bonds8

About 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628493) has the molecular formula C30H29F3N4O4S and a molecular weight of 598.65 g/mol. Its IUPAC name is 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628493
Molecular FormulaC30H29F3N4O4S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Name1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(OCc3ccsc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C30H29F3N4O4S/c1-3-26(38)36-12-9-19(10-13-36)20-7-8-24(18(2)15-20)41-17-21-11-14-42-27(21)23-5-4-6-25(35-23)37-28(30(31,32)33)22(16-34-37)29(39)40/h4-8,11,14-16,19H,3,9-10,12-13,17H2,1-2H3,(H,39,40)
InChIKeyFQTGLXVGVNWFCD-UHFFFAOYSA-N
XLogP6.72
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628493) is 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCC(=O)N1CCC(c2ccc(OCc3ccsc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1.
What is the InChIKey of 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FQTGLXVGVNWFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4S/c1-3-26(38)36-12-9-19(10-13-36)20-7-8-24(18(2)15-20)41-17-21-11-14-42-27(21)23-5-4-6-25(35-23)37-28(30(31,32)33)22(16-34-37)29(39)40/h4-8,11,14-16,19H,3,9-10,12-13,17H2,1-2H3,(H,39,40).
What are the key properties of 1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 598.65 g/mol, XLogP of 6.72, 8 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-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).