1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea

C27H25F3N4O3 — CID 70695858

IUPAC1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C1OC2(CCC(N(CC(F)(F)F)C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)Cc2ccccc21
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)17-34(25(36)33-23-16-31-22(15-32-23)18-6-2-1-3-7-18)20-10-12-26(13-11-20)14-19-8-4-5-9-21(19)24(35)37-26/h1-9,15-16,20H,10-14,17H2,(H,32,33,36)
InChIKeyDQBWVCDHPKHCRO-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.63
Rot. Bonds4

About 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea

1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 70695858) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID70695858
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESO=C1OC2(CCC(N(CC(F)(F)F)C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)Cc2ccccc21
InChIInChI=1S/C27H25F3N4O3/c28-27(29,30)17-34(25(36)33-23-16-31-22(15-32-23)18-6-2-1-3-7-18)20-10-12-26(13-11-20)14-19-8-4-5-9-21(19)24(35)37-26/h1-9,15-16,20H,10-14,17H2,(H,32,33,36)
InChIKeyDQBWVCDHPKHCRO-UHFFFAOYSA-N
XLogP5.63
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea (CID 70695858) is 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea is O=C1OC2(CCC(N(CC(F)(F)F)C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)Cc2ccccc21.
What is the InChIKey of 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is DQBWVCDHPKHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c28-27(29,30)17-34(25(36)33-23-16-31-22(15-32-23)18-6-2-1-3-7-18)20-10-12-26(13-11-20)14-19-8-4-5-9-21(19)24(35)37-26/h1-9,15-16,20H,10-14,17H2,(H,32,33,36).
What are the key properties of 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea?
1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 510.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxospiro[4H-isochromene-3,4'-cyclohexane]-1'-yl)-3-(5-phenylpyrazin-2-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 70695858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).