N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide

C27H29F3N4O4S — CID 171556936

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
SMILESCCSCc1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C27H29F3N4O4S/c1-2-39-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)26(37)32-11-21-25(36)24(35)20(14-38-21)33-23-13-31-12-22(34-23)27(28,29)30/h3-10,12-13,20-21,24-25,35-36H,2,11,14-15H2,1H3,(H,32,37)(H,33,34)/t20-,21+,24+,25-/m0/s1
InChIKeyMPDCRNKJXVTREU-JMLJLYKJSA-N
MW562.61 g/mol
LogP3.75
Rot. Bonds9

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide (PubChem CID 171556936) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
PubChem CID171556936
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
SMILESCCSCc1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C27H29F3N4O4S/c1-2-39-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)26(37)32-11-21-25(36)24(35)20(14-38-21)33-23-13-31-12-22(34-23)27(28,29)30/h3-10,12-13,20-21,24-25,35-36H,2,11,14-15H2,1H3,(H,32,37)(H,33,34)/t20-,21+,24+,25-/m0/s1
InChIKeyMPDCRNKJXVTREU-JMLJLYKJSA-N
XLogP3.75
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
CID 167221957
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide
CID 177015583
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 171558442
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-3-fluorobenzamide
CID 171557204
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]quinazoline-6-carboxamide
CID 171557729

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide (CID 171556936) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide is CCSCc1ccc(-c2ccc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide?
The InChIKey is MPDCRNKJXVTREU-JMLJLYKJSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-2-39-15-16-3-5-17(6-4-16)18-7-9-19(10-8-18)26(37)32-11-21-25(36)24(35)20(14-38-21)33-23-13-31-12-22(34-23)27(28,29)30/h3-10,12-13,20-21,24-25,35-36H,2,11,14-15H2,1H3,(H,32,37)(H,33,34)/t20-,21+,24+,25-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide has a molecular weight of 562.61 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 171556936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).