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

C23H14ClF3N4O2 — CID 71533510

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H14ClF3N4O2/c24-18-12-16(5-6-17(18)23(25,26)27)31-22(33)30-15-3-1-2-13(10-15)21(32)14-4-7-19-20(11-14)29-9-8-28-19/h1-12H,(H2,30,31,33)
InChIKeyCSFAHMSTFRAKHP-UHFFFAOYSA-N
MW470.84 g/mol
LogP6.18
Rot. Bonds4

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71533510) has the molecular formula C23H14ClF3N4O2 and a molecular weight of 470.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea
PubChem CID71533510
Molecular FormulaC23H14ClF3N4O2
Molecular Weight470.84 g/mol
Exact Mass470.08
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H14ClF3N4O2/c24-18-12-16(5-6-17(18)23(25,26)27)31-22(33)30-15-3-1-2-13(10-15)21(32)14-4-7-19-20(11-14)29-9-8-28-19/h1-12H,(H2,30,31,33)
InChIKeyCSFAHMSTFRAKHP-UHFFFAOYSA-N
XLogP6.18
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea (CID 71533510) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3nccnc3c2)c1)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is CSFAHMSTFRAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O2/c24-18-12-16(5-6-17(18)23(25,26)27)31-22(33)30-15-3-1-2-13(10-15)21(32)14-4-7-19-20(11-14)29-9-8-28-19/h1-12H,(H2,30,31,33).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 470.84 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(quinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71533510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).