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

C27H22F3N5O3 — CID 71532895

IUPAC1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O3/c28-27(29,30)19-4-2-6-21(15-19)33-26(37)32-20-5-1-3-17(13-20)25(36)18-7-8-22-23(14-18)34-24(16-31-22)35-9-11-38-12-10-35/h1-8,13-16H,9-12H2,(H2,32,33,37)
InChIKeyLTMUSVPMEFOCFP-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.36
Rot. Bonds5

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

1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71532895) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71532895
Molecular FormulaC27H22F3N5O3
Molecular Weight521.50 g/mol
Exact Mass521.17
IUPAC Name1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O3/c28-27(29,30)19-4-2-6-21(15-19)33-26(37)32-20-5-1-3-17(13-20)25(36)18-7-8-22-23(14-18)34-24(16-31-22)35-9-11-38-12-10-35/h1-8,13-16H,9-12H2,(H2,32,33,37)
InChIKeyLTMUSVPMEFOCFP-UHFFFAOYSA-N
XLogP5.36
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90134872
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71533640
1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443327
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443059
1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea
CID 71678839
4-chloro-3-fluoro-N-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89445010
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443424
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
bis(2-morpholin-4-ylquinoxalin-6-yl)methanone
CID 151491691
4-[7-[3-(trifluoromethyl)phenyl]quinoxalin-2-yl]morpholine
CID 51042039
N-[4-(3-morpholin-4-ylquinoxalin-6-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 67035538
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71532895) is 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LTMUSVPMEFOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c28-27(29,30)19-4-2-6-21(15-19)33-26(37)32-20-5-1-3-17(13-20)25(36)18-7-8-22-23(14-18)34-24(16-31-22)35-9-11-38-12-10-35/h1-8,13-16H,9-12H2,(H2,32,33,37).
What are the key properties of 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 521.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71532895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).