3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

C26H19F7N4O2 — CID 11664005

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F7N4O2/c1-14(36(2)24(39)34-18-12-15(25(28,29)30)11-16(13-18)26(31,32)33)22-35-21-6-4-3-5-20(21)23(38)37(22)19-9-7-17(27)8-10-19/h3-14H,1-2H3,(H,34,39)
InChIKeyFYVMURAWBNECNS-UHFFFAOYSA-N
MW552.45 g/mol
LogP6.79
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (PubChem CID 11664005) has the molecular formula C26H19F7N4O2 and a molecular weight of 552.45 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
PubChem CID11664005
Molecular FormulaC26H19F7N4O2
Molecular Weight552.45 g/mol
Exact Mass552.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
SMILESCC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F7N4O2/c1-14(36(2)24(39)34-18-12-15(25(28,29)30)11-16(13-18)26(31,32)33)22-35-21-6-4-3-5-20(21)23(38)37(22)19-9-7-17(27)8-10-19/h3-14H,1-2H3,(H,34,39)
InChIKeyFYVMURAWBNECNS-UHFFFAOYSA-N
XLogP6.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea (CID 11664005) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is CC(c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
The InChIKey is FYVMURAWBNECNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7N4O2/c1-14(36(2)24(39)34-18-12-15(25(28,29)30)11-16(13-18)26(31,32)33)22-35-21-6-4-3-5-20(21)23(38)37(22)19-9-7-17(27)8-10-19/h3-14H,1-2H3,(H,34,39).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea has a molecular weight of 552.45 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea is sourced from PubChem (CID 11664005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).