VUEROXSMMLSSDN-UHFFFAOYSA-N

Name: VUEROXSMMLSSDN-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₈F₃N₃O₃ — CID 118161843

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

SMILESCC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12

InChIInChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3

InChIKeyVUEROXSMMLSSDN-UHFFFAOYSA-N

MW417.39 g/mol

LogP5.75

Rot. Bonds6

About VUEROXSMMLSSDN-UHFFFAOYSA-N

VUEROXSMMLSSDN-UHFFFAOYSA-N (PubChem CID 118161843) has the molecular formula C₂₁H₁₈F₃N₃O₃ and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name	VUEROXSMMLSSDN-UHFFFAOYSA-N
PubChem CID	118161843
Molecular Formula	C₂₁H₁₈F₃N₃O₃
Molecular Weight	417.39 g/mol
Exact Mass	417.13
IUPAC Name	3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILES	CC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChI	InChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3
InChIKey	VUEROXSMMLSSDN-UHFFFAOYSA-N
XLogP	5.75
TPSA	62.31 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of VUEROXSMMLSSDN-UHFFFAOYSA-N (CID 118161843) is 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

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

The canonical SMILES for VUEROXSMMLSSDN-UHFFFAOYSA-N is CC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.

What is the InChIKey of VUEROXSMMLSSDN-UHFFFAOYSA-N?

The InChIKey is VUEROXSMMLSSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3.

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

VUEROXSMMLSSDN-UHFFFAOYSA-N has a molecular weight of 417.39 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for VUEROXSMMLSSDN-UHFFFAOYSA-N is sourced from PubChem (CID 118161843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118161843 — identifiers, structure, computed properties (public domain)

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