2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C26H22F3N3O3S — CID 167489809

IUPAC2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-15(2)21-22(17-8-10-19(11-9-17)35-14-16-6-4-3-5-7-16)36-25(31-21)32-23-20(24(33)34)12-18(13-30-23)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyNMVDQRQUDQWBEB-UHFFFAOYSA-N
MW513.54 g/mol
LogP7.37
Rot. Bonds8

About 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167489809) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167489809
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-15(2)21-22(17-8-10-19(11-9-17)35-14-16-6-4-3-5-7-16)36-25(31-21)32-23-20(24(33)34)12-18(13-30-23)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyNMVDQRQUDQWBEB-UHFFFAOYSA-N
XLogP7.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167489809) is 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NMVDQRQUDQWBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-15(2)21-22(17-8-10-19(11-9-17)35-14-16-6-4-3-5-7-16)36-25(31-21)32-23-20(24(33)34)12-18(13-30-23)26(27,28)29/h3-13,15H,14H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 513.54 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-phenylmethoxyphenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).