2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide

C25H30F4N2O5S — CID 144805008

IUPAC2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide
SMILESCc1ccc(S(=O)N2c3ccc(C(O)(C(C)(C)F)C(F)(F)F)cc3CC[C@H]2CNC(=O)C(O)CO)cc1
InChIInChI=1S/C25H30F4N2O5S/c1-15-4-9-19(10-5-15)37(36)31-18(13-30-22(34)21(33)14-32)8-6-16-12-17(7-11-20(16)31)24(35,23(2,3)26)25(27,28)29/h4-5,7,9-12,18,21,32-33,35H,6,8,13-14H2,1-3H3,(H,30,34)/t18-,21?,24?,37?/m0/s1
InChIKeyQAXKFUIEYJOWPR-NBFADOHGSA-N
MW546.58 g/mol
LogP2.81
Rot. Bonds8

About 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide

2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide (PubChem CID 144805008) has the molecular formula C25H30F4N2O5S and a molecular weight of 546.58 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide
PubChem CID144805008
Molecular FormulaC25H30F4N2O5S
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide
SMILESCc1ccc(S(=O)N2c3ccc(C(O)(C(C)(C)F)C(F)(F)F)cc3CC[C@H]2CNC(=O)C(O)CO)cc1
InChIInChI=1S/C25H30F4N2O5S/c1-15-4-9-19(10-5-15)37(36)31-18(13-30-22(34)21(33)14-32)8-6-16-12-17(7-11-20(16)31)24(35,23(2,3)26)25(27,28)29/h4-5,7,9-12,18,21,32-33,35H,6,8,13-14H2,1-3H3,(H,30,34)/t18-,21?,24?,37?/m0/s1
InChIKeyQAXKFUIEYJOWPR-NBFADOHGSA-N
XLogP2.81
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide with MolForge

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Related Compounds

N-[[(2S)-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-methoxycyclohexane-1-carboxamide
CID 144805163
2-[1-(4-fluorophenyl)sulfinyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-(3-hydroxypropyl)acetamide
CID 144805076
N-[[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]oxane-4-carboxamide
CID 123607184
1-[(2S)-1-(4-methylphenyl)sulfonyl-6-(1,1,1,3,3-pentafluoro-2-hydroxybutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]propan-2-one
CID 162595348
N-cyclopentyl-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123426835
1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
CID 163446953
N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 122652506
2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-N-(4-oxooxan-3-yl)acetamide
CID 123466318
(2S)-1-[(3R)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857163
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301173
2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 159934935
N-(4,4-dimethyl-5-oxooxolan-3-yl)-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]acetamide
CID 123322044

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide?
The IUPAC name of 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide (CID 144805008) is 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide.
What is the SMILES notation for 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide?
The canonical SMILES for 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide is Cc1ccc(S(=O)N2c3ccc(C(O)(C(C)(C)F)C(F)(F)F)cc3CC[C@H]2CNC(=O)C(O)CO)cc1.
What is the InChIKey of 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide?
The InChIKey is QAXKFUIEYJOWPR-NBFADOHGSA-N. The full InChI is InChI=1S/C25H30F4N2O5S/c1-15-4-9-19(10-5-15)37(36)31-18(13-30-22(34)21(33)14-32)8-6-16-12-17(7-11-20(16)31)24(35,23(2,3)26)25(27,28)29/h4-5,7,9-12,18,21,32-33,35H,6,8,13-14H2,1-3H3,(H,30,34)/t18-,21?,24?,37?/m0/s1.
What are the key properties of 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide?
2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide has a molecular weight of 546.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[[(2S)-1-(4-methylphenyl)sulfinyl-6-(1,1,1,3-tetrafluoro-2-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide is sourced from PubChem (CID 144805008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).