N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide

C27H24ClF3N4O3 — CID 42601472

IUPACN-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36)
InChIKeyKDRGWBDOBCLUSE-UHFFFAOYSA-N
MW544.96 g/mol
LogP5.49
Rot. Bonds8

About N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide

N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide (PubChem CID 42601472) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide
PubChem CID42601472
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC NameN-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36)
InChIKeyKDRGWBDOBCLUSE-UHFFFAOYSA-N
XLogP5.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide (CID 42601472) is N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide is COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide?
The InChIKey is KDRGWBDOBCLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36).
What are the key properties of N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide?
N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide has a molecular weight of 544.96 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-3-(4-methoxyphenyl)-2-oxoquinoxalin-1-yl]ethyl]acetamide is sourced from PubChem (CID 42601472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).