N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide

C18H22F3N3O2 — CID 55682705

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H22F3N3O2/c1-12(2)17(3,11-22)23-16(25)10-24-8-4-5-13-9-14(6-7-15(13)24)26-18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,23,25)
InChIKeyCJFZCOPFAKJGMN-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.39
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide (PubChem CID 55682705) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
PubChem CID55682705
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C18H22F3N3O2/c1-12(2)17(3,11-22)23-16(25)10-24-8-4-5-13-9-14(6-7-15(13)24)26-18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,23,25)
InChIKeyCJFZCOPFAKJGMN-UHFFFAOYSA-N
XLogP3.39
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide (CID 55682705) is N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide is CC(C)C(C)(C#N)NC(=O)CN1CCCc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The InChIKey is CJFZCOPFAKJGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-12(2)17(3,11-22)23-16(25)10-24-8-4-5-13-9-14(6-7-15(13)24)26-18(19,20)21/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,23,25).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide has a molecular weight of 369.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide is sourced from PubChem (CID 55682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).