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

C31H31F3N4O4S — CID 118628525

IUPAC1-[6-[5-methyl-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(OCc3cc(C)sc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C31H31F3N4O4S/c1-4-27(39)37-12-10-20(11-13-37)21-8-9-25(18(2)14-21)42-17-22-15-19(3)43-28(22)24-6-5-7-26(36-24)38-29(31(32,33)34)23(16-35-38)30(40)41/h5-9,14-16,20H,4,10-13,17H2,1-3H3,(H,40,41)
InChIKeyFKYYMTKZLHNZKV-UHFFFAOYSA-N
MW612.67 g/mol
LogP7.02
Rot. Bonds8

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

1-[6-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628525) has the molecular formula C31H31F3N4O4S and a molecular weight of 612.67 g/mol. Its IUPAC name is 1-[6-[5-methyl-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-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628525
Molecular FormulaC31H31F3N4O4S
Molecular Weight612.67 g/mol
Exact Mass612.20
IUPAC Name1-[6-[5-methyl-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(OCc3cc(C)sc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1
InChIInChI=1S/C31H31F3N4O4S/c1-4-27(39)37-12-10-20(11-13-37)21-8-9-25(18(2)14-21)42-17-22-15-19(3)43-28(22)24-6-5-7-26(36-24)38-29(31(32,33)34)23(16-35-38)30(40)41/h5-9,14-16,20H,4,10-13,17H2,1-3H3,(H,40,41)
InChIKeyFKYYMTKZLHNZKV-UHFFFAOYSA-N
XLogP7.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-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-[5-methyl-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-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628525) is 1-[6-[5-methyl-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-[5-methyl-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-[5-methyl-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(OCc3cc(C)sc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)CC1.
What is the InChIKey of 1-[6-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FKYYMTKZLHNZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4S/c1-4-27(39)37-12-10-20(11-13-37)21-8-9-25(18(2)14-21)42-17-22-15-19(3)43-28(22)24-6-5-7-26(36-24)38-29(31(32,33)34)23(16-35-38)30(40)41/h5-9,14-16,20H,4,10-13,17H2,1-3H3,(H,40,41).
What are the key properties of 1-[6-[5-methyl-3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-methyl-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 612.67 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-methyl-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 118628525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).