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

C27H20ClF4N5O3 — CID 71532843

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF4N5O3/c28-20-4-2-17(13-19(20)27(30,31)32)35-26(39)34-16-3-5-21(29)18(12-16)25(38)15-1-6-22-23(11-15)36-24(14-33-22)37-7-9-40-10-8-37/h1-6,11-14H,7-10H2,(H2,34,35,39)
InChIKeyWFPUMFOZJCPOQV-UHFFFAOYSA-N
MW573.93 g/mol
LogP6.15
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71532843) has the molecular formula C27H20ClF4N5O3 and a molecular weight of 573.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID71532843
Molecular FormulaC27H20ClF4N5O3
Molecular Weight573.93 g/mol
Exact Mass573.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF4N5O3/c28-20-4-2-17(13-19(20)27(30,31)32)35-26(39)34-16-3-5-21(29)18(12-16)25(38)15-1-6-22-23(11-15)36-24(14-33-22)37-7-9-40-10-8-37/h1-6,11-14H,7-10H2,(H2,34,35,39)
InChIKeyWFPUMFOZJCPOQV-UHFFFAOYSA-N
XLogP6.15
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (CID 71532843) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1ccc(F)c(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is WFPUMFOZJCPOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N5O3/c28-20-4-2-17(13-19(20)27(30,31)32)35-26(39)34-16-3-5-21(29)18(12-16)25(38)15-1-6-22-23(11-15)36-24(14-33-22)37-7-9-40-10-8-37/h1-6,11-14H,7-10H2,(H2,34,35,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 573.93 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).