N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide

C22H20F3N5O2 — CID 25070420

IUPACN-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1
InChIInChI=1S/C22H20F3N5O2/c1-13(32)28-16-5-2-4-14(10-16)19-12-27-21-20(26-8-3-9-31)29-17-11-15(22(23,24)25)6-7-18(17)30(19)21/h2,4-7,10-12,31H,3,8-9H2,1H3,(H,26,29)(H,28,32)
InChIKeyWWWXZUGXCCRTMW-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.32
Rot. Bonds6

About N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide

N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide (PubChem CID 25070420) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide
PubChem CID25070420
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1
InChIInChI=1S/C22H20F3N5O2/c1-13(32)28-16-5-2-4-14(10-16)19-12-27-21-20(26-8-3-9-31)29-17-11-15(22(23,24)25)6-7-18(17)30(19)21/h2,4-7,10-12,31H,3,8-9H2,1H3,(H,26,29)(H,28,32)
InChIKeyWWWXZUGXCCRTMW-UHFFFAOYSA-N
XLogP4.32
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide (CID 25070420) is N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1.
What is the InChIKey of N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide?
The InChIKey is WWWXZUGXCCRTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13(32)28-16-5-2-4-14(10-16)19-12-27-21-20(26-8-3-9-31)29-17-11-15(22(23,24)25)6-7-18(17)30(19)21/h2,4-7,10-12,31H,3,8-9H2,1H3,(H,26,29)(H,28,32).
What are the key properties of N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide?
N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide has a molecular weight of 443.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]acetamide is sourced from PubChem (CID 25070420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).