N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide

C21H18F4N2O2 — CID 56847814

IUPACN-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCC(C)Oc1nc2ccccc2c(C(F)(F)F)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-12(2)29-20-17(19(28)26-11-13-6-5-7-14(22)10-13)18(21(23,24)25)15-8-3-4-9-16(15)27-20/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyHITOYGYLVRVDKT-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.11
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide

N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56847814) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56847814
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCC(C)Oc1nc2ccccc2c(C(F)(F)F)c1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C21H18F4N2O2/c1-12(2)29-20-17(19(28)26-11-13-6-5-7-14(22)10-13)18(21(23,24)25)15-8-3-4-9-16(15)27-20/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyHITOYGYLVRVDKT-UHFFFAOYSA-N
XLogP5.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide (CID 56847814) is N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide is CC(C)Oc1nc2ccccc2c(C(F)(F)F)c1C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is HITOYGYLVRVDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-12(2)29-20-17(19(28)26-11-13-6-5-7-14(22)10-13)18(21(23,24)25)15-8-3-4-9-16(15)27-20/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide?
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 406.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56847814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).