N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide

C29H29FN2O — CID 66788632

IUPACN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)cc2)C(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H29FN2O/c1-29(2,3)24-13-9-22(10-14-24)20-32(19-17-21-11-15-25(30)16-12-21)28(33)26-8-4-6-23-7-5-18-31-27(23)26/h4-16,18H,17,19-20H2,1-3H3
InChIKeyQGMUELQLIXQFMY-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.56
Rot. Bonds6

About N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide (PubChem CID 66788632) has the molecular formula C29H29FN2O and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide
PubChem CID66788632
Molecular FormulaC29H29FN2O
Molecular Weight440.56 g/mol
Exact Mass440.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(F)cc2)C(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H29FN2O/c1-29(2,3)24-13-9-22(10-14-24)20-32(19-17-21-11-15-25(30)16-12-21)28(33)26-8-4-6-23-7-5-18-31-27(23)26/h4-16,18H,17,19-20H2,1-3H3
InChIKeyQGMUELQLIXQFMY-UHFFFAOYSA-N
XLogP6.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide (CID 66788632) is N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(F)cc2)C(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide?
The InChIKey is QGMUELQLIXQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O/c1-29(2,3)24-13-9-22(10-14-24)20-32(19-17-21-11-15-25(30)16-12-21)28(33)26-8-4-6-23-7-5-18-31-27(23)26/h4-16,18H,17,19-20H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide has a molecular weight of 440.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]quinoline-8-carboxamide is sourced from PubChem (CID 66788632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).