1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H14F4N4O2 — CID 89443138

IUPAC1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(C(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C23H14F4N4O2/c24-16-9-14(21(32)13-1-6-19-20(11-13)29-8-7-28-19)10-18(12-16)31-22(33)30-17-4-2-15(3-5-17)23(25,26)27/h1-12H,(H2,30,31,33)
InChIKeyCBBQZDKNHLHXCD-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.66
Rot. Bonds4

About 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 89443138) has the molecular formula C23H14F4N4O2 and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID89443138
Molecular FormulaC23H14F4N4O2
Molecular Weight454.38 g/mol
Exact Mass454.11
IUPAC Name1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(C(=O)c2ccc3nccnc3c2)c1
InChIInChI=1S/C23H14F4N4O2/c24-16-9-14(21(32)13-1-6-19-20(11-13)29-8-7-28-19)10-18(12-16)31-22(33)30-17-4-2-15(3-5-17)23(25,26)27/h1-12H,(H2,30,31,33)
InChIKeyCBBQZDKNHLHXCD-UHFFFAOYSA-N
XLogP5.66
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
CID 89443349
1-(4-chloro-3-fluorophenyl)-3-[4-(quinoxaline-6-carbonyl)phenyl]urea
CID 75203984
1-(3-fluorophenyl)-3-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]urea
CID 71533206
1-(3-fluorophenyl)-3-[3-fluoro-4-(quinoxaline-6-carbonyl)phenyl]urea
CID 75202979
N-[3-(quinoxaline-6-carbonyl)phenyl]-2,5-bis(trifluoromethyl)benzamide
CID 129303111
2-chloro-N-[3-(quinoxaline-6-carbonyl)phenyl]-5-(trifluoromethyl)benzamide
CID 71533154
3-chloro-N-[4-(quinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
CID 75203737
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(quinoxaline-6-carbonyl)phenyl]urea
CID 71532996
1-[2,4-difluoro-3-(quinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]urea
CID 162570102
4-fluoro-N-[4-fluoro-3-(quinoxaline-6-carbonyl)phenyl]benzamide
CID 89443461
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 89443138) is 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)cc(C(=O)c2ccc3nccnc3c2)c1.
What is the InChIKey of 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CBBQZDKNHLHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2/c24-16-9-14(21(32)13-1-6-19-20(11-13)29-8-7-28-19)10-18(12-16)31-22(33)30-17-4-2-15(3-5-17)23(25,26)27/h1-12H,(H2,30,31,33).
What are the key properties of 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 454.38 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 89443138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).