N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

C30H35FN2O — CID 24951387

IUPACN-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCCc2ccc(F)cc2)C(=O)c2cccc3c2NCCC3)cc1
InChIInChI=1S/C30H35FN2O/c1-30(2,3)25-15-11-23(12-16-25)21-33(20-6-7-22-13-17-26(31)18-14-22)29(34)27-10-4-8-24-9-5-19-32-28(24)27/h4,8,10-18,32H,5-7,9,19-21H2,1-3H3
InChIKeyVTPWDRWJYVTHOX-UHFFFAOYSA-N
MW458.62 g/mol
LogP6.76
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide (PubChem CID 24951387) has the molecular formula C30H35FN2O and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
PubChem CID24951387
Molecular FormulaC30H35FN2O
Molecular Weight458.62 g/mol
Exact Mass458.27
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCCc2ccc(F)cc2)C(=O)c2cccc3c2NCCC3)cc1
InChIInChI=1S/C30H35FN2O/c1-30(2,3)25-15-11-23(12-16-25)21-33(20-6-7-22-13-17-26(31)18-14-22)29(34)27-10-4-8-24-9-5-19-32-28(24)27/h4,8,10-18,32H,5-7,9,19-21H2,1-3H3
InChIKeyVTPWDRWJYVTHOX-UHFFFAOYSA-N
XLogP6.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide (CID 24951387) is N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide is CC(C)(C)c1ccc(CN(CCCc2ccc(F)cc2)C(=O)c2cccc3c2NCCC3)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The InChIKey is VTPWDRWJYVTHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O/c1-30(2,3)25-15-11-23(12-16-25)21-33(20-6-7-22-13-17-26(31)18-14-22)29(34)27-10-4-8-24-9-5-19-32-28(24)27/h4,8,10-18,32H,5-7,9,19-21H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide has a molecular weight of 458.62 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[3-(4-fluorophenyl)propyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide is sourced from PubChem (CID 24951387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).