4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid

C27H23ClF3N3O3 — CID 44527622

IUPAC4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22ClN3O.C2HF3O2/c1-29(2)16-23-12-9-20-15-22(13-14-24(20)27-23)28-25(30)19-5-3-17(4-6-19)18-7-10-21(26)11-8-18;3-2(4,5)1(6)7/h3-15H,16H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyHBKOCJASOLLQPG-UHFFFAOYSA-N
MW529.95 g/mol
LogP6.50
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid

4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44527622) has the molecular formula C27H23ClF3N3O3 and a molecular weight of 529.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44527622
Molecular FormulaC27H23ClF3N3O3
Molecular Weight529.95 g/mol
Exact Mass529.14
IUPAC Name4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22ClN3O.C2HF3O2/c1-29(2)16-23-12-9-20-15-22(13-14-24(20)27-23)28-25(30)19-5-3-17(4-6-19)18-7-10-21(26)11-8-18;3-2(4,5)1(6)7/h3-15H,16H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyHBKOCJASOLLQPG-UHFFFAOYSA-N
XLogP6.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[2-[(N-methylanilino)methyl]quinolin-6-yl]benzamide
CID 20823335
4-(4-chlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
CID 22340293
4-(4-chlorophenyl)-N-[2-[(4-phenylpiperazin-1-yl)methyl]quinolin-6-yl]benzamide
CID 22340315
4-(4-chlorophenyl)-N-[2-(1,3-thiazolidin-3-ylmethyl)quinolin-6-yl]benzamide
CID 22340496
3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524376
5-[(4-chlorobenzoyl)amino]-2-(diethylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060792
4-(2,4-dichlorophenyl)-N-[2-(piperidin-1-ylmethyl)quinolin-6-yl]benzamide
CID 22340272
2-chloro-N-(3-chloro-4-fluorophenyl)quinoline-6-carboxamide
CID 55731814
N-(4-chlorophenyl)-4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628222
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
4-(4-chlorophenyl)-N-(2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-8-yl)benzamide
CID 22340484
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44527622) is 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBKOCJASOLLQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O.C2HF3O2/c1-29(2)16-23-12-9-20-15-22(13-14-24(20)27-23)28-25(30)19-5-3-17(4-6-19)18-7-10-21(26)11-8-18;3-2(4,5)1(6)7/h3-15H,16H2,1-2H3,(H,28,30);(H,6,7).
What are the key properties of 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.95 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).