1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H21F4N5O3 — CID 71533638

IUPAC1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F4N5O3/c28-19-10-17(11-21(14-19)34-26(38)33-20-3-1-2-18(13-20)27(29,30)31)25(37)16-4-5-22-23(12-16)35-24(15-32-22)36-6-8-39-9-7-36/h1-5,10-15H,6-9H2,(H2,33,34,38)
InChIKeyLNPRUBVOMAXPIA-UHFFFAOYSA-N
MW539.49 g/mol
LogP5.50
Rot. Bonds5

About 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71533638) has the molecular formula C27H21F4N5O3 and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71533638
Molecular FormulaC27H21F4N5O3
Molecular Weight539.49 g/mol
Exact Mass539.16
IUPAC Name1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H21F4N5O3/c28-19-10-17(11-21(14-19)34-26(38)33-20-3-1-2-18(13-20)27(29,30)31)25(37)16-4-5-22-23(12-16)35-24(15-32-22)36-6-8-39-9-7-36/h1-5,10-15H,6-9H2,(H2,33,34,38)
InChIKeyLNPRUBVOMAXPIA-UHFFFAOYSA-N
XLogP5.50
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71533638) is 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LNPRUBVOMAXPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O3/c28-19-10-17(11-21(14-19)34-26(38)33-20-3-1-2-18(13-20)27(29,30)31)25(37)16-4-5-22-23(12-16)35-24(15-32-22)36-6-8-39-9-7-36/h1-5,10-15H,6-9H2,(H2,33,34,38).
What are the key properties of 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 539.49 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71533638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).