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

C29H26F6N4O3S — CID 118628468

IUPAC1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C29H26F6N4O3S/c1-17-13-19(18-7-10-38(11-8-18)16-28(30,31)32)5-6-23(17)42-15-20-9-12-43-25(20)22-3-2-4-24(37-22)39-26(29(33,34)35)21(14-36-39)27(40)41/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,40,41)
InChIKeyRFXYOJDMMPINFS-UHFFFAOYSA-N
MW624.61 g/mol
LogP7.34
Rot. Bonds8

About 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-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]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118628468) has the molecular formula C29H26F6N4O3S and a molecular weight of 624.61 g/mol. Its IUPAC name is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID118628468
Molecular FormulaC29H26F6N4O3S
Molecular Weight624.61 g/mol
Exact Mass624.16
IUPAC Name1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C29H26F6N4O3S/c1-17-13-19(18-7-10-38(11-8-18)16-28(30,31)32)5-6-23(17)42-15-20-9-12-43-25(20)22-3-2-4-24(37-22)39-26(29(33,34)35)21(14-36-39)27(40)41/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,40,41)
InChIKeyRFXYOJDMMPINFS-UHFFFAOYSA-N
XLogP7.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 57.34
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]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-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118628468) is 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-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-(2,2,2-trifluoroethyl)piperidin-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RFXYOJDMMPINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O3S/c1-17-13-19(18-7-10-38(11-8-18)16-28(30,31)32)5-6-23(17)42-15-20-9-12-43-25(20)22-3-2-4-24(37-22)39-26(29(33,34)35)21(14-36-39)27(40)41/h2-6,9,12-14,18H,7-8,10-11,15-16H2,1H3,(H,40,41).
What are the key properties of 1-[6-[3-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-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]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 624.61 g/mol, XLogP of 7.34, 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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118628468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).