1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

C28H16ClF4N5O2 — CID 75202580

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H16ClF4N5O2/c29-21-7-5-17(11-20(21)28(31,32)33)36-27(40)37-18-4-6-19(22(30)12-18)26(39)15-3-8-23-24(10-15)38-25(14-35-23)16-2-1-9-34-13-16/h1-14H,(H2,36,37,40)
InChIKeyNIXZBRFTYRHQDE-UHFFFAOYSA-N
MW565.91 g/mol
LogP7.38
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 75202580) has the molecular formula C28H16ClF4N5O2 and a molecular weight of 565.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID75202580
Molecular FormulaC28H16ClF4N5O2
Molecular Weight565.91 g/mol
Exact Mass565.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H16ClF4N5O2/c29-21-7-5-17(11-20(21)28(31,32)33)36-27(40)37-18-4-6-19(22(30)12-18)26(39)15-3-8-23-24(10-15)38-25(14-35-23)16-2-1-9-34-13-16/h1-14H,(H2,36,37,40)
InChIKeyNIXZBRFTYRHQDE-UHFFFAOYSA-N
XLogP7.38
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.91
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (CID 75202580) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is NIXZBRFTYRHQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF4N5O2/c29-21-7-5-17(11-20(21)28(31,32)33)36-27(40)37-18-4-6-19(22(30)12-18)26(39)15-3-8-23-24(10-15)38-25(14-35-23)16-2-1-9-34-13-16/h1-14H,(H2,36,37,40).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 565.91 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 75202580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).