1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H29F3N2O5 — CID 163462709

IUPAC1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(OC(C)(C)C3OC3O)ccc2C1
InChIInChI=1S/C25H29F3N2O5/c1-4-30(23(32)29-17-7-11-19(12-8-17)35-25(26,27)28)18-9-5-16-14-20(10-6-15(16)13-18)34-24(2,3)21-22(31)33-21/h6-8,10-12,14,18,21-22,31H,4-5,9,13H2,1-3H3,(H,29,32)
InChIKeyBPYQXOLQQABKND-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.87
Rot. Bonds7

About 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 163462709) has the molecular formula C25H29F3N2O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID163462709
Molecular FormulaC25H29F3N2O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(OC(C)(C)C3OC3O)ccc2C1
InChIInChI=1S/C25H29F3N2O5/c1-4-30(23(32)29-17-7-11-19(12-8-17)35-25(26,27)28)18-9-5-16-14-20(10-6-15(16)13-18)34-24(2,3)21-22(31)33-21/h6-8,10-12,14,18,21-22,31H,4-5,9,13H2,1-3H3,(H,29,32)
InChIKeyBPYQXOLQQABKND-UHFFFAOYSA-N
XLogP4.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 163462709) is 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCc2cc(OC(C)(C)C3OC3O)ccc2C1.
What is the InChIKey of 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BPYQXOLQQABKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O5/c1-4-30(23(32)29-17-7-11-19(12-8-17)35-25(26,27)28)18-9-5-16-14-20(10-6-15(16)13-18)34-24(2,3)21-22(31)33-21/h6-8,10-12,14,18,21-22,31H,4-5,9,13H2,1-3H3,(H,29,32).
What are the key properties of 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 494.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[6-[2-(3-hydroxyoxiran-2-yl)propan-2-yloxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 163462709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).