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

C23H18F3N3O2S — CID 156849116

IUPAC2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cccc2ccccc12
InChIInChI=1S/C23H18F3N3O2S/c1-12(2)19-18(16-9-5-7-13-6-3-4-8-15(13)16)28-22(32-19)29-20-17(21(30)31)10-14(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyOSMVQTFNCOACOM-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.94
Rot. Bonds5

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

2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849116) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849116
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cccc2ccccc12
InChIInChI=1S/C23H18F3N3O2S/c1-12(2)19-18(16-9-5-7-13-6-3-4-8-15(13)16)28-22(32-19)29-20-17(21(30)31)10-14(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyOSMVQTFNCOACOM-UHFFFAOYSA-N
XLogP6.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849116) is 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1cccc2ccccc12.
What is the InChIKey of 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is OSMVQTFNCOACOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-12(2)19-18(16-9-5-7-13-6-3-4-8-15(13)16)28-22(32-19)29-20-17(21(30)31)10-14(11-27-20)23(24,25)26/h3-12H,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 457.48 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-naphthalen-1-yl-5-propan-2-yl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).