cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone

C31H28F3N3O4S — CID 178008186

IUPACcyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1)C1CC1
InChIInChI=1S/C31H28F3N3O4S/c32-31(33,34)25-14-35-15-26(36-25)37-27-29(40)23(38)16-41-30(27)21-3-1-2-17(12-21)13-22-10-11-24(42-22)18-4-6-19(7-5-18)28(39)20-8-9-20/h1-7,10-12,14-15,20,23,27,29-30,38,40H,8-9,13,16H2,(H,36,37)/t23-,27+,29-,30+/m0/s1
InChIKeyRCVRQSOWQQCZQQ-YQXNOVQFSA-N
MW595.64 g/mol
LogP5.68
Rot. Bonds8

About cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone

cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone (PubChem CID 178008186) has the molecular formula C31H28F3N3O4S and a molecular weight of 595.64 g/mol. Its IUPAC name is cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone
PubChem CID178008186
Molecular FormulaC31H28F3N3O4S
Molecular Weight595.64 g/mol
Exact Mass595.18
IUPAC Namecyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1)C1CC1
InChIInChI=1S/C31H28F3N3O4S/c32-31(33,34)25-14-35-15-26(36-25)37-27-29(40)23(38)16-41-30(27)21-3-1-2-17(12-21)13-22-10-11-24(42-22)18-4-6-19(7-5-18)28(39)20-8-9-20/h1-7,10-12,14-15,20,23,27,29-30,38,40H,8-9,13,16H2,(H,36,37)/t23-,27+,29-,30+/m0/s1
InChIKeyRCVRQSOWQQCZQQ-YQXNOVQFSA-N
XLogP5.68
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone with MolForge

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Related Compounds

4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid
CID 171556806
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzaldehyde
CID 171557311
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
CID 171557513
1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 171557581
2-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]-1-benzothiophene-5-carboxylic acid
CID 171557623
1-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]butan-1-one
CID 171558083
4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]benzoic acid
CID 171558563
4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]benzoic acid
CID 171558791
1-[4-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]phenyl]ethanone
CID 178007573
1-[4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]phenyl]ethanone
CID 178007721
1-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]-4-methylpentan-3-one
CID 178008346

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone (CID 178008186) is cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone is O=C(c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone?
The InChIKey is RCVRQSOWQQCZQQ-YQXNOVQFSA-N. The full InChI is InChI=1S/C31H28F3N3O4S/c32-31(33,34)25-14-35-15-26(36-25)37-27-29(40)23(38)16-41-30(27)21-3-1-2-17(12-21)13-22-10-11-24(42-22)18-4-6-19(7-5-18)28(39)20-8-9-20/h1-7,10-12,14-15,20,23,27,29-30,38,40H,8-9,13,16H2,(H,36,37)/t23-,27+,29-,30+/m0/s1.
What are the key properties of cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone?
cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone has a molecular weight of 595.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]phenyl]methanone is sourced from PubChem (CID 178008186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).