2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C19H18F3N3O3S — CID 14140558

IUPAC2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)C(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C19H18F3N3O3S/c1-18(2,3)15(27)13-11(16(28)25-17-23-7-8-29-17)14(26)9-5-4-6-10(12(9)24-13)19(20,21)22/h4-8,15,27H,1-3H3,(H,24,26)(H,23,25,28)
InChIKeyBXSRUDNNNKMNFU-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.34
Rot. Bonds3

About 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 14140558) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID14140558
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)C(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C19H18F3N3O3S/c1-18(2,3)15(27)13-11(16(28)25-17-23-7-8-29-17)14(26)9-5-4-6-10(12(9)24-13)19(20,21)22/h4-8,15,27H,1-3H3,(H,24,26)(H,23,25,28)
InChIKeyBXSRUDNNNKMNFU-UHFFFAOYSA-N
XLogP4.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 14140558) is 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CC(C)(C)C(O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is BXSRUDNNNKMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-18(2,3)15(27)13-11(16(28)25-17-23-7-8-29-17)14(26)9-5-4-6-10(12(9)24-13)19(20,21)22/h4-8,15,27H,1-3H3,(H,24,26)(H,23,25,28).
What are the key properties of 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 425.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,2-dimethylpropyl)-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 14140558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).