4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide

C26H28FN3O — CID 163852974

IUPAC4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCCc4c(N(C)C)cccc43)c(F)c2)cc1
InChIInChI=1S/C26H28FN3O/c1-18-9-11-19(12-10-18)17-28-26(31)20-13-14-25(22(27)16-20)30-15-5-6-21-23(29(2)3)7-4-8-24(21)30/h4,7-14,16H,5-6,15,17H2,1-3H3,(H,28,31)
InChIKeyOVYAFKMQVDTLSR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.21
Rot. Bonds5

About 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide

4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 163852974) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
PubChem CID163852974
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(N3CCCc4c(N(C)C)cccc43)c(F)c2)cc1
InChIInChI=1S/C26H28FN3O/c1-18-9-11-19(12-10-18)17-28-26(31)20-13-14-25(22(27)16-20)30-15-5-6-21-23(29(2)3)7-4-8-24(21)30/h4,7-14,16H,5-6,15,17H2,1-3H3,(H,28,31)
InChIKeyOVYAFKMQVDTLSR-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
3-fluoro-4-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8546489
N-benzyl-4-(dimethylamino)-3-pyrrolidin-1-ylbenzamide
CID 57086415
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608841
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
1-methyl-N-[(4-methylphenyl)methyl]-2-oxo-3H-indole-5-carboxamide
CID 52986160
4-(dimethylamino)-3-(dimethylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 46349145
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
N-[(4-fluorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3466711
N-[(4-ethylsulfinylphenyl)methyl]-3-fluoro-4-pyrrolidin-1-ylbenzamide
CID 166646443
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide (CID 163852974) is 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(N3CCCc4c(N(C)C)cccc43)c(F)c2)cc1.
What is the InChIKey of 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is OVYAFKMQVDTLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c1-18-9-11-19(12-10-18)17-28-26(31)20-13-14-25(22(27)16-20)30-15-5-6-21-23(29(2)3)7-4-8-24(21)30/h4,7-14,16H,5-6,15,17H2,1-3H3,(H,28,31).
What are the key properties of 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide?
4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-fluoro-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 163852974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).