carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol

C26H23F3N4O7 — CID 90465649

About carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol

carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 90465649) has the molecular formula C26H23F3N4O7 and a molecular weight of 560.49 g/mol. Its IUPAC name is carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

• Compound Name: carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol
• PubChem CID: 90465649
• Molecular Formula: C26H23F3N4O7
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.15
• IUPAC Name: carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol
• SMILES: O=C(O)O.O[C@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@H]1NC1CCC1
• InChI: InChI=1S/C25H21F3N4O4.CH2O3/c26-25(27,28)19-20(13-5-2-1-3-6-13)31-35-22(19)24-30-23(32-36-24)14-9-10-16-18(11-14)34-12-17(21(16)33)29-15-7-4-8-15;2-1(3)4/h1-3,5-6,9-11,15,17,21,29,33H,4,7-8,12H2;(H2,2,3,4)/t17-,21+;/m1./s1
• InChIKey: UTNMGNHVHXEGHU-JKSHRDEXSA-N
• XLogP: 5.24
• TPSA: 163.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol?

The IUPAC name of carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol (CID 90465649) is carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol.

What is the SMILES notation for carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol?

The canonical SMILES for carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol is O=C(O)O.O[C@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@H]1NC1CCC1.

What is the InChIKey of carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol?

The InChIKey is UTNMGNHVHXEGHU-JKSHRDEXSA-N. The full InChI is InChI=1S/C25H21F3N4O4.CH2O3/c26-25(27,28)19-20(13-5-2-1-3-6-13)31-35-22(19)24-30-23(32-36-24)14-9-10-16-18(11-14)34-12-17(21(16)33)29-15-7-4-8-15;2-1(3)4/h1-3,5-6,9-11,15,17,21,29,33H,4,7-8,12H2;(H2,2,3,4)/t17-,21+;/m1./s1.

What are the key properties of carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol?

carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 560.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 90465649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).