1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea

C27H20ClF4N5O3 — CID 152507603

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Nc1cccc(C(=O)c2nc3ccccc3nc2N2CCOCC2)c1F
InChIInChI=1S/C27H20ClF4N5O3/c28-18-14-15(8-9-17(18)27(30,31)32)33-26(39)36-21-7-3-4-16(22(21)29)24(38)23-25(37-10-12-40-13-11-37)35-20-6-2-1-5-19(20)34-23/h1-9,14H,10-13H2,(H2,33,36,39)
InChIKeyYEUOCNQGZTZNQD-UHFFFAOYSA-N
MW573.93 g/mol
LogP6.15
Rot. Bonds5

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea (PubChem CID 152507603) has the molecular formula C27H20ClF4N5O3 and a molecular weight of 573.93 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea
PubChem CID152507603
Molecular FormulaC27H20ClF4N5O3
Molecular Weight573.93 g/mol
Exact Mass573.12
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Nc1cccc(C(=O)c2nc3ccccc3nc2N2CCOCC2)c1F
InChIInChI=1S/C27H20ClF4N5O3/c28-18-14-15(8-9-17(18)27(30,31)32)33-26(39)36-21-7-3-4-16(22(21)29)24(38)23-25(37-10-12-40-13-11-37)35-20-6-2-1-5-19(20)34-23/h1-9,14H,10-13H2,(H2,33,36,39)
InChIKeyYEUOCNQGZTZNQD-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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Related Compounds

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443424
N-(3-chloro-4-morpholin-4-ylphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 46249483
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365
N-(2-chloro-4-methylphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 39886350
3-piperidin-1-yl-N-[2-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
CID 46365165
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
1-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43991972
N-(4-methylphenyl)-3-morpholin-4-ylquinoxaline-2-carboxamide
CID 39886365
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 51324941
1-[4-[[5-chloro-4-(3-methoxy-2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 175062394
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 10129238

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea (CID 152507603) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)Nc1cccc(C(=O)c2nc3ccccc3nc2N2CCOCC2)c1F.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea?
The InChIKey is YEUOCNQGZTZNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N5O3/c28-18-14-15(8-9-17(18)27(30,31)32)33-26(39)36-21-7-3-4-16(22(21)29)24(38)23-25(37-10-12-40-13-11-37)35-20-6-2-1-5-19(20)34-23/h1-9,14H,10-13H2,(H2,33,36,39).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-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-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-2-carbonyl)phenyl]urea is sourced from PubChem (CID 152507603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).