N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide

C27H19F5N4O3 — CID 89443125

IUPACN-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H19F5N4O3/c28-20-13-18(34-26(38)16-2-1-3-17(10-16)27(30,31)32)12-19(24(20)29)25(37)15-4-5-21-22(11-15)35-23(14-33-21)36-6-8-39-9-7-36/h1-5,10-14H,6-9H2,(H,34,38)
InChIKeyCXWJKNYPVSWOKG-UHFFFAOYSA-N
MW542.46 g/mol
LogP5.25
Rot. Bonds5

About N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide

N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 89443125) has the molecular formula C27H19F5N4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID89443125
Molecular FormulaC27H19F5N4O3
Molecular Weight542.46 g/mol
Exact Mass542.14
IUPAC NameN-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H19F5N4O3/c28-20-13-18(34-26(38)16-2-1-3-17(10-16)27(30,31)32)12-19(24(20)29)25(37)15-4-5-21-22(11-15)35-23(14-33-21)36-6-8-39-9-7-36/h1-5,10-14H,6-9H2,(H,34,38)
InChIKeyCXWJKNYPVSWOKG-UHFFFAOYSA-N
XLogP5.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide (CID 89443125) is N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CXWJKNYPVSWOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N4O3/c28-20-13-18(34-26(38)16-2-1-3-17(10-16)27(30,31)32)12-19(24(20)29)25(37)15-4-5-21-22(11-15)35-23(14-33-21)36-6-8-39-9-7-36/h1-5,10-14H,6-9H2,(H,34,38).
What are the key properties of N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 542.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89443125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).