BVNRELZVKYLHHV-UHFFFAOYSA-N

C₄₃H₅₅F₃N₂O₈ — CID 157475492

About BVNRELZVKYLHHV-UHFFFAOYSA-N

BVNRELZVKYLHHV-UHFFFAOYSA-N (PubChem CID 157475492) has the molecular formula C₄₃H₅₅F₃N₂O₈ and a molecular weight of 784.91 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate.

Molecular Properties

• Compound Name: BVNRELZVKYLHHV-UHFFFAOYSA-N
• PubChem CID: 157475492
• Molecular Formula: C₄₃H₅₅F₃N₂O₈
• Molecular Weight: 784.91 g/mol
• Exact Mass: 784.39
• IUPAC Name: tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CCN1CCOC(c2ccc(O)cc2C(F)(F)F)C1.Cc1ccccc1C(=O)c1ccc(C2CN(CCC(=O)OC(C)(C)C)CCO2)cc1
• InChI: InChI=1S/C25H31NO4.C18H24F3NO4/c1-18-7-5-6-8-21(18)24(28)20-11-9-19(10-12-20)22-17-26(15-16-29-22)14-13-23(27)30-25(2,3)4;1-17(2,3)26-16(24)6-7-22-8-9-25-15(11-22)13-5-4-12(23)10-14(13)18(19,20)21/h5-12,22H,13-17H2,1-4H3;4-5,10,15,23H,6-9,11H2,1-3H3
• InChIKey: BVNRELZVKYLHHV-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.91
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of BVNRELZVKYLHHV-UHFFFAOYSA-N?

The IUPAC name of BVNRELZVKYLHHV-UHFFFAOYSA-N (CID 157475492) is tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate.

What is the SMILES notation for BVNRELZVKYLHHV-UHFFFAOYSA-N?

The canonical SMILES for BVNRELZVKYLHHV-UHFFFAOYSA-N is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(O)cc2C(F)(F)F)C1.Cc1ccccc1C(=O)c1ccc(C2CN(CCC(=O)OC(C)(C)C)CCO2)cc1.

What is the InChIKey of BVNRELZVKYLHHV-UHFFFAOYSA-N?

The InChIKey is BVNRELZVKYLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.C18H24F3NO4/c1-18-7-5-6-8-21(18)24(28)20-11-9-19(10-12-20)22-17-26(15-16-29-22)14-13-23(27)30-25(2,3)4;1-17(2,3)26-16(24)6-7-22-8-9-25-15(11-22)13-5-4-12(23)10-14(13)18(19,20)21/h5-12,22H,13-17H2,1-4H3;4-5,10,15,23H,6-9,11H2,1-3H3.

What are the key properties of BVNRELZVKYLHHV-UHFFFAOYSA-N?

BVNRELZVKYLHHV-UHFFFAOYSA-N has a molecular weight of 784.91 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for BVNRELZVKYLHHV-UHFFFAOYSA-N is sourced from PubChem (CID 157475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157475492 — identifiers, structure, computed properties (public domain)

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