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

C27H21ClF3N5O3 — CID 89443124

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3N5O3/c28-21-6-5-19(14-20(21)27(29,30)31)34-26(38)33-18-3-1-2-16(12-18)25(37)17-4-7-22-23(13-17)35-24(15-32-22)36-8-10-39-11-9-36/h1-7,12-15H,8-11H2,(H2,33,34,38)
InChIKeyVKGVHKWGCZELRX-UHFFFAOYSA-N
MW555.94 g/mol
LogP6.01
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 89443124) has the molecular formula C27H21ClF3N5O3 and a molecular weight of 555.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID89443124
Molecular FormulaC27H21ClF3N5O3
Molecular Weight555.94 g/mol
Exact Mass555.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(N4CCOCC4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21ClF3N5O3/c28-21-6-5-19(14-20(21)27(29,30)31)34-26(38)33-18-3-1-2-16(12-18)25(37)17-4-7-22-23(13-17)35-24(15-32-22)36-8-10-39-11-9-36/h1-7,12-15H,8-11H2,(H2,33,34,38)
InChIKeyVKGVHKWGCZELRX-UHFFFAOYSA-N
XLogP6.01
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 56.01
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-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea (CID 89443124) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(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-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is VKGVHKWGCZELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O3/c28-21-6-5-19(14-20(21)27(29,30)31)34-26(38)33-18-3-1-2-16(12-18)25(37)17-4-7-22-23(13-17)35-24(15-32-22)36-8-10-39-11-9-36/h1-7,12-15H,8-11H2,(H2,33,34,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 555.94 g/mol, XLogP of 6.01, 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-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 89443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).