2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

C32H36F3N5O5S — CID 90867251

IUPAC2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
SMILESCCCC(n1cc(C(=O)OCCO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(C(F)(F)F)cs3)ccc21)C(C)(C)C
InChIInChI=1S/C32H36F3N5O5S/c1-6-8-25(31(3,4)5)40-16-22(29(43)45-12-11-41)27(42)20-13-18(9-10-23(20)40)21-15-37-26(39-30(44)36-7-2)14-19(21)28-38-24(17-46-28)32(33,34)35/h9-10,13-17,25,41H,6-8,11-12H2,1-5H3,(H2,36,37,39,44)
InChIKeyOEZYNXIOOURJJQ-UHFFFAOYSA-N
MW659.73 g/mol
LogP6.88
Rot. Bonds10

About 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 90867251) has the molecular formula C32H36F3N5O5S and a molecular weight of 659.73 g/mol. Its IUPAC name is 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
PubChem CID90867251
Molecular FormulaC32H36F3N5O5S
Molecular Weight659.73 g/mol
Exact Mass659.24
IUPAC Name2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
SMILESCCCC(n1cc(C(=O)OCCO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(C(F)(F)F)cs3)ccc21)C(C)(C)C
InChIInChI=1S/C32H36F3N5O5S/c1-6-8-25(31(3,4)5)40-16-22(29(43)45-12-11-41)27(42)20-13-18(9-10-23(20)40)21-15-37-26(39-30(44)36-7-2)14-19(21)28-38-24(17-46-28)32(33,34)35/h9-10,13-17,25,41H,6-8,11-12H2,1-5H3,(H2,36,37,39,44)
InChIKeyOEZYNXIOOURJJQ-UHFFFAOYSA-N
XLogP6.88
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

2-phosphonooxyethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-4-oxoquinoline-3-carboxylate
CID 68781311
ethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
CID 59415931
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxoquinoline-3-carboxylate
CID 59415835
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(1-methoxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylate
CID 59415772
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 59415885
acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
CID 59617706
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate
CID 59416053
2-hydroxyethyl 1-ethyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68750820
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
CID 149432883
ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
CID 59415736
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1-ethylpyrrolidin-3-yl)methyl]-4-oxoquinoline-3-carboxylate
CID 59415749
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(1S,2S)-2-hydroxycyclohexyl]-4-oxoquinoline-3-carboxylate
CID 59415809

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (CID 90867251) is 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is CCCC(n1cc(C(=O)OCCO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(C(F)(F)F)cs3)ccc21)C(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is OEZYNXIOOURJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O5S/c1-6-8-25(31(3,4)5)40-16-22(29(43)45-12-11-41)27(42)20-13-18(9-10-23(20)40)21-15-37-26(39-30(44)36-7-2)14-19(21)28-38-24(17-46-28)32(33,34)35/h9-10,13-17,25,41H,6-8,11-12H2,1-5H3,(H2,36,37,39,44).
What are the key properties of 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?
2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 659.73 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 1-(2,2-dimethylhexan-3-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90867251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).