N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide

C19H17F3N4O — CID 3233180

IUPACN-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C19H17F3N4O/c1-12(27)23-8-9-24-18-15-10-13(6-7-17(15)25-11-26-18)14-4-2-3-5-16(14)19(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYMLRNFFNEOHKFO-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.86
Rot. Bonds5

About N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide (PubChem CID 3233180) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
PubChem CID3233180
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC NameN-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C19H17F3N4O/c1-12(27)23-8-9-24-18-15-10-13(6-7-17(15)25-11-26-18)14-4-2-3-5-16(14)19(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYMLRNFFNEOHKFO-UHFFFAOYSA-N
XLogP3.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide (CID 3233180) is N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12.
What is the InChIKey of N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
The InChIKey is YMLRNFFNEOHKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-12(27)23-8-9-24-18-15-10-13(6-7-17(15)25-11-26-18)14-4-2-3-5-16(14)19(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide?
N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide has a molecular weight of 374.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 3233180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).