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

C26H25F3N4O6 — CID 176953366

IUPACmethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-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/C26H25F3N4O6/c1-38-25(37)17-8-4-15(5-9-17)14-2-6-16(7-3-14)24(36)31-10-19-23(35)22(34)18(13-39-19)32-21-12-30-11-20(33-21)26(27,28)29/h2-9,11-12,18-19,22-23,34-35H,10,13H2,1H3,(H,31,36)(H,32,33)/t18-,19+,22+,23-/m0/s1
InChIKeyHBWMOAGKIHVKKA-CSGUBPAMSA-N
MW546.50 g/mol
LogP2.28
Rot. Bonds7

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

methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate (PubChem CID 176953366) has the molecular formula C26H25F3N4O6 and a molecular weight of 546.50 g/mol. Its IUPAC name is methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate
PubChem CID176953366
Molecular FormulaC26H25F3N4O6
Molecular Weight546.50 g/mol
Exact Mass546.17
IUPAC Namemethyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-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/C26H25F3N4O6/c1-38-25(37)17-8-4-15(5-9-17)14-2-6-16(7-3-14)24(36)31-10-19-23(35)22(34)18(13-39-19)32-21-12-30-11-20(33-21)26(27,28)29/h2-9,11-12,18-19,22-23,34-35H,10,13H2,1H3,(H,31,36)(H,32,33)/t18-,19+,22+,23-/m0/s1
InChIKeyHBWMOAGKIHVKKA-CSGUBPAMSA-N
XLogP2.28
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
US10167279, Example 152
CID 134609533
US10167279, Example 302
CID 134609383
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 24873346
2-Methoxyethyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
CID 58683986
[(2R,3S,4R,6R)-6-[3-[[6-(6-amino-2-fluoro-3-pyridinyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-3-hydroxy-2,3-dimethyloxan-4-yl]carbamic acid
CID 66652816
(+/-)-Ethyl 4-(1-((5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoate
CID 67983601
2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
CID 69079358
2-[[2-Ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]-4,5-dihydro-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 69080891
Benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate
CID 90906836
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 118045841
[4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 118046134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate (CID 176953366) is methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate is COC(=O)c1ccc(-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 methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate?
The InChIKey is HBWMOAGKIHVKKA-CSGUBPAMSA-N. The full InChI is InChI=1S/C26H25F3N4O6/c1-38-25(37)17-8-4-15(5-9-17)14-2-6-16(7-3-14)24(36)31-10-19-23(35)22(34)18(13-39-19)32-21-12-30-11-20(33-21)26(27,28)29/h2-9,11-12,18-19,22-23,34-35H,10,13H2,1H3,(H,31,36)(H,32,33)/t18-,19+,22+,23-/m0/s1.
What are the key properties of methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate?
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate has a molecular weight of 546.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 176953366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).