3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid

C28H25F3N4O6 — CID 67515367

IUPAC3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1
InChIInChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16?,17?,19-,23+/m1/s1
InChIKeyQBSRREIGENYGTO-CCIBYOARSA-N
MW570.52 g/mol
LogP5.10
Rot. Bonds6

About 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid

3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67515367) has the molecular formula C28H25F3N4O6 and a molecular weight of 570.52 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID67515367
Molecular FormulaC28H25F3N4O6
Molecular Weight570.52 g/mol
Exact Mass570.17
IUPAC Name3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1
InChIInChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16?,17?,19-,23+/m1/s1
InChIKeyQBSRREIGENYGTO-CCIBYOARSA-N
XLogP5.10
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid (CID 67515367) is 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N[C@@H]2COc3cc(-c4noc(-c5onc(-c6ccccc6)c5C(F)(F)F)n4)ccc3[C@@H]2O)C1.
What is the InChIKey of 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QBSRREIGENYGTO-CCIBYOARSA-N. The full InChI is InChI=1S/C28H25F3N4O6/c29-28(30,31)21-22(14-5-2-1-3-6-14)34-40-24(21)26-33-25(35-41-26)15-9-10-18-20(12-15)39-13-19(23(18)36)32-17-8-4-7-16(11-17)27(37)38/h1-3,5-6,9-10,12,16-17,19,23,32,36H,4,7-8,11,13H2,(H,37,38)/t16?,17?,19-,23+/m1/s1.
What are the key properties of 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid?
3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 570.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).