3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide

C28H16ClF3N4O2 — CID 89443145

IUPAC3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H16ClF3N4O2/c29-22-12-18(6-8-21(22)28(30,31)32)27(38)35-20-5-1-3-16(11-20)26(37)17-7-9-23-24(13-17)36-25(15-34-23)19-4-2-10-33-14-19/h1-15H,(H,35,38)
InChIKeyJMXBQJZOMMRXMU-UHFFFAOYSA-N
MW532.91 g/mol
LogP6.85
Rot. Bonds5

About 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide

3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 89443145) has the molecular formula C28H16ClF3N4O2 and a molecular weight of 532.91 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID89443145
Molecular FormulaC28H16ClF3N4O2
Molecular Weight532.91 g/mol
Exact Mass532.09
IUPAC Name3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C28H16ClF3N4O2/c29-22-12-18(6-8-21(22)28(30,31)32)27(38)35-20-5-1-3-16(11-20)26(37)17-7-9-23-24(13-17)36-25(15-34-23)19-4-2-10-33-14-19/h1-15H,(H,35,38)
InChIKeyJMXBQJZOMMRXMU-UHFFFAOYSA-N
XLogP6.85
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.91
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide (CID 89443145) is 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JMXBQJZOMMRXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF3N4O2/c29-22-12-18(6-8-21(22)28(30,31)32)27(38)35-20-5-1-3-16(11-20)26(37)17-7-9-23-24(13-17)36-25(15-34-23)19-4-2-10-33-14-19/h1-15H,(H,35,38).
What are the key properties of 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide?
3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 532.91 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89443145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).