N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide

C22H20F4N2O2 — CID 56848234

IUPACN-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(OC(C)C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H20F4N2O2/c1-12(2)30-21-19(20(29)27-11-14-5-4-6-16(23)9-14)13(3)17-8-7-15(22(24,25)26)10-18(17)28-21/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyUATPABOWZWWFNI-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.42
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide

N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56848234) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56848234
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC NameN-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(OC(C)C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H20F4N2O2/c1-12(2)30-21-19(20(29)27-11-14-5-4-6-16(23)9-14)13(3)17-8-7-15(22(24,25)26)10-18(17)28-21/h4-10,12H,11H2,1-3H3,(H,27,29)
InChIKeyUATPABOWZWWFNI-UHFFFAOYSA-N
XLogP5.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.42
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]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56848234) is N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c(OC(C)C)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is UATPABOWZWWFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c1-12(2)30-21-19(20(29)27-11-14-5-4-6-16(23)9-14)13(3)17-8-7-15(22(24,25)26)10-18(17)28-21/h4-10,12H,11H2,1-3H3,(H,27,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide?
N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 420.41 g/mol, XLogP of 5.42, 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]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56848234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).