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

C27H19ClF4N4O3 — CID 89443278

IUPAC4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H19ClF4N4O3/c28-20-4-1-16(11-19(20)27(30,31)32)26(38)34-17-3-5-21(29)18(13-17)25(37)15-2-6-22-23(12-15)35-24(14-33-22)36-7-9-39-10-8-36/h1-6,11-14H,7-10H2,(H,34,38)
InChIKeyLUNNZOOKKRIQIC-UHFFFAOYSA-N
MW558.92 g/mol
LogP5.76
Rot. Bonds5

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

4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 89443278) has the molecular formula C27H19ClF4N4O3 and a molecular weight of 558.92 g/mol. Its IUPAC name is 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID89443278
Molecular FormulaC27H19ClF4N4O3
Molecular Weight558.92 g/mol
Exact Mass558.11
IUPAC Name4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H19ClF4N4O3/c28-20-4-1-16(11-19(20)27(30,31)32)26(38)34-17-3-5-21(29)18(13-17)25(37)15-2-6-22-23(12-15)35-24(14-33-22)36-7-9-39-10-8-36/h1-6,11-14H,7-10H2,(H,34,38)
InChIKeyLUNNZOOKKRIQIC-UHFFFAOYSA-N
XLogP5.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.92
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide (CID 89443278) is 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LUNNZOOKKRIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF4N4O3/c28-20-4-1-16(11-19(20)27(30,31)32)26(38)34-17-3-5-21(29)18(13-17)25(37)15-2-6-22-23(12-15)35-24(14-33-22)36-7-9-39-10-8-36/h1-6,11-14H,7-10H2,(H,34,38).
What are the key properties of 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.92 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89443278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).