N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C33H32FN3O2 — CID 123920403

IUPACN-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccccc1-c1ccc(CN2CCCc3cc(C(=O)NC(C)c4cccc(F)c4)ccc32)cc1
InChIInChI=1S/C33H32FN3O2/c1-22(25-7-5-9-28(34)20-25)36-32(38)27-16-17-31-26(19-27)8-6-18-37(31)21-23-12-14-24(15-13-23)29-10-3-4-11-30(29)33(39)35-2/h3-5,7,9-17,19-20,22H,6,8,18,21H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyRCKCNCRWNVNYRD-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.30
Rot. Bonds7

About N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 123920403) has the molecular formula C33H32FN3O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID123920403
Molecular FormulaC33H32FN3O2
Molecular Weight521.64 g/mol
Exact Mass521.25
IUPAC NameN-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNC(=O)c1ccccc1-c1ccc(CN2CCCc3cc(C(=O)NC(C)c4cccc(F)c4)ccc32)cc1
InChIInChI=1S/C33H32FN3O2/c1-22(25-7-5-9-28(34)20-25)36-32(38)27-16-17-31-26(19-27)8-6-18-37(31)21-23-12-14-24(15-13-23)29-10-3-4-11-30(29)33(39)35-2/h3-5,7,9-17,19-20,22H,6,8,18,21H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyRCKCNCRWNVNYRD-UHFFFAOYSA-N
XLogP6.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
CID 157383212
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 43916498
4-[[4-[2-(dihydroxymethyl)phenyl]phenyl]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 126499531
4-(chloromethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81364892
N-[1-(4-tert-butylphenyl)ethyl]-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 43886668
tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
CID 123667195
4-(aminomethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81366240

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 123920403) is N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CNC(=O)c1ccccc1-c1ccc(CN2CCCc3cc(C(=O)NC(C)c4cccc(F)c4)ccc32)cc1.
What is the InChIKey of N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is RCKCNCRWNVNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O2/c1-22(25-7-5-9-28(34)20-25)36-32(38)27-16-17-31-26(19-27)8-6-18-37(31)21-23-12-14-24(15-13-23)29-10-3-4-11-30(29)33(39)35-2/h3-5,7,9-17,19-20,22H,6,8,18,21H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 123920403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).