N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide

C15H13F3N4O — CID 3288463

IUPACN-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)C(F)(F)F)nc2c1
InChIInChI=1S/C15H13F3N4O/c1-9-2-3-10-7-11(8-19)13(22-12(10)6-9)20-4-5-21-14(23)15(16,17)18/h2-3,6-7H,4-5H2,1H3,(H,20,22)(H,21,23)
InChIKeyYEGXAXHNMQFPEM-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.51
Rot. Bonds4

About N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 3288463) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID3288463
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC NameN-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)C(F)(F)F)nc2c1
InChIInChI=1S/C15H13F3N4O/c1-9-2-3-10-7-11(8-19)13(22-12(10)6-9)20-4-5-21-14(23)15(16,17)18/h2-3,6-7H,4-5H2,1H3,(H,20,22)(H,21,23)
InChIKeyYEGXAXHNMQFPEM-UHFFFAOYSA-N
XLogP2.51
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.51
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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Related Compounds

N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]acetamide
CID 3221668
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057
N-[2-[(3-cyano-6-methylquinolin-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 44754246
7-methyl-2-(methylamino)quinoline-3-carbonitrile
CID 84619502
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
N-[2-[(3-cyano-6,7-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 3221678
N-[2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 78966293
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 43815170
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide (CID 3288463) is N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide is Cc1ccc2cc(C#N)c(NCCNC(=O)C(F)(F)F)nc2c1.
What is the InChIKey of N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is YEGXAXHNMQFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-9-2-3-10-7-11(8-19)13(22-12(10)6-9)20-4-5-21-14(23)15(16,17)18/h2-3,6-7H,4-5H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 322.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3288463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).