1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

C17H20F3N3O — CID 124625465

IUPAC1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESO=C(Nc1cccc2c1CN(CC(F)(F)F)C2)N[C@H]1CC=CCC1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)11-23-9-12-5-4-8-15(14(12)10-23)22-16(24)21-13-6-2-1-3-7-13/h1-2,4-5,8,13H,3,6-7,9-11H2,(H2,21,22,24)/t13-/m0/s1
InChIKeyMXGAKZRDTTVBBU-ZDUSSCGKSA-N
MW339.36 g/mol
LogP3.79
Rot. Bonds3

About 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (PubChem CID 124625465) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.

Molecular Properties

Compound Name1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
PubChem CID124625465
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESO=C(Nc1cccc2c1CN(CC(F)(F)F)C2)N[C@H]1CC=CCC1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)11-23-9-12-5-4-8-15(14(12)10-23)22-16(24)21-13-6-2-1-3-7-13/h1-2,4-5,8,13H,3,6-7,9-11H2,(H2,21,22,24)/t13-/m0/s1
InChIKeyMXGAKZRDTTVBBU-ZDUSSCGKSA-N
XLogP3.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The IUPAC name of 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (CID 124625465) is 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.
What is the SMILES notation for 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The canonical SMILES for 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is O=C(Nc1cccc2c1CN(CC(F)(F)F)C2)N[C@H]1CC=CCC1.
What is the InChIKey of 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The InChIKey is MXGAKZRDTTVBBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)11-23-9-12-5-4-8-15(14(12)10-23)22-16(24)21-13-6-2-1-3-7-13/h1-2,4-5,8,13H,3,6-7,9-11H2,(H2,21,22,24)/t13-/m0/s1.
What are the key properties of 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea has a molecular weight of 339.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is sourced from PubChem (CID 124625465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).