(3S,4S)-3-(cyclopropylmethylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol

C25H21F3N4O4 — CID 90465658

About (3S,4S)-3-(cyclopropylmethylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol

(3S,4S)-3-(cyclopropylmethylamino)-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 90465658) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethylamino)-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: (3S,4S)-3-(cyclopropylmethylamino)-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: 90465658
• Molecular Formula: C25H21F3N4O4
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.15
• IUPAC Name: (3S,4S)-3-(cyclopropylmethylamino)-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@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@@H]1NCC1CC1
• InChI: InChI=1S/C25H21F3N4O4/c26-25(27,28)19-20(14-4-2-1-3-5-14)31-35-22(19)24-30-23(32-36-24)15-8-9-16-18(10-15)34-12-17(21(16)33)29-11-13-6-7-13/h1-5,8-10,13,17,21,29,33H,6-7,11-12H2/t17-,21-/m0/s1
• InChIKey: XIRMIJGOUIELOA-UWJYYQICSA-N
• XLogP: 4.87
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethylamino)-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 (3S,4S)-3-(cyclopropylmethylamino)-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 90465658) is (3S,4S)-3-(cyclopropylmethylamino)-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 (3S,4S)-3-(cyclopropylmethylamino)-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 (3S,4S)-3-(cyclopropylmethylamino)-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@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@@H]1NCC1CC1.

What is the InChIKey of (3S,4S)-3-(cyclopropylmethylamino)-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 XIRMIJGOUIELOA-UWJYYQICSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)19-20(14-4-2-1-3-5-14)31-35-22(19)24-30-23(32-36-24)15-8-9-16-18(10-15)34-12-17(21(16)33)29-11-13-6-7-13/h1-5,8-10,13,17,21,29,33H,6-7,11-12H2/t17-,21-/m0/s1.

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

(3S,4S)-3-(cyclopropylmethylamino)-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 498.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(cyclopropylmethylamino)-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 90465658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).