1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea

C19H16F6N4O — CID 89119214

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
SMILESCN1CCN=C1c1cccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6N4O/c1-29-6-5-26-16(29)11-3-2-4-14(7-11)27-17(30)28-15-9-12(18(20,21)22)8-13(10-15)19(23,24)25/h2-4,7-10H,5-6H2,1H3,(H2,27,28,30)
InChIKeyGVIANIFFQNGQJK-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.06
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea (PubChem CID 89119214) has the molecular formula C19H16F6N4O and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
PubChem CID89119214
Molecular FormulaC19H16F6N4O
Molecular Weight430.35 g/mol
Exact Mass430.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
SMILESCN1CCN=C1c1cccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6N4O/c1-29-6-5-26-16(29)11-3-2-4-14(7-11)27-17(30)28-15-9-12(18(20,21)22)8-13(10-15)19(23,24)25/h2-4,7-10H,5-6H2,1H3,(H2,27,28,30)
InChIKeyGVIANIFFQNGQJK-UHFFFAOYSA-N
XLogP5.06
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea (CID 89119214) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea is CN1CCN=C1c1cccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea?
The InChIKey is GVIANIFFQNGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O/c1-29-6-5-26-16(29)11-3-2-4-14(7-11)27-17(30)28-15-9-12(18(20,21)22)8-13(10-15)19(23,24)25/h2-4,7-10H,5-6H2,1H3,(H2,27,28,30).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea has a molecular weight of 430.35 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea is sourced from PubChem (CID 89119214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).