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

C28H32F6N2O4S — CID 144805163

IUPACN-[[(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
SMILESCOC1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H32F6N2O4S/c1-17-3-12-23(13-4-17)41(39)36-21(16-35-25(37)18-6-10-22(40-2)11-7-18)9-5-19-15-20(8-14-24(19)36)26(38,27(29,30)31)28(32,33)34/h3-4,8,12-15,18,21-22,38H,5-7,9-11,16H2,1-2H3,(H,35,37)/t18?,21-,22?,41?/m0/s1
InChIKeyKFAQGXHEPJWPCZ-PZVWVVKHSA-N
MW606.63 g/mol
LogP5.47
Rot. Bonds7

About 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

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 (PubChem CID 144805163) has the molecular formula C28H32F6N2O4S and a molecular weight of 606.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID144805163
Molecular FormulaC28H32F6N2O4S
Molecular Weight606.63 g/mol
Exact Mass606.20
IUPAC NameN-[[(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
SMILESCOC1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C28H32F6N2O4S/c1-17-3-12-23(13-4-17)41(39)36-21(16-35-25(37)18-6-10-22(40-2)11-7-18)9-5-19-15-20(8-14-24(19)36)26(38,27(29,30)31)28(32,33)34/h3-4,8,12-15,18,21-22,38H,5-7,9-11,16H2,1-2H3,(H,35,37)/t18?,21-,22?,41?/m0/s1
InChIKeyKFAQGXHEPJWPCZ-PZVWVVKHSA-N
XLogP5.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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-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-[(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
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
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
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
(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857202
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C(=O)NC[C@@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N2S(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is KFAQGXHEPJWPCZ-PZVWVVKHSA-N. The full InChI is InChI=1S/C28H32F6N2O4S/c1-17-3-12-23(13-4-17)41(39)36-21(16-35-25(37)18-6-10-22(40-2)11-7-18)9-5-19-15-20(8-14-24(19)36)26(38,27(29,30)31)28(32,33)34/h3-4,8,12-15,18,21-22,38H,5-7,9-11,16H2,1-2H3,(H,35,37)/t18?,21-,22?,41?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.63 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144805163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).