N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide

C33H23Cl2FN4O2 — CID 23577806

IUPACN-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3cccc(F)c3)cc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C33H23Cl2FN4O2/c1-40-19-37-18-30(40)33(42,22-8-11-24(34)12-9-22)23-10-13-29-28(16-23)27(20-4-2-6-25(35)14-20)17-31(38-29)39-32(41)21-5-3-7-26(36)15-21/h2-19,42H,1H3,(H,38,39,41)
InChIKeyRULJEYUKRLVWQZ-UHFFFAOYSA-N
MW597.48 g/mol
LogP7.62
Rot. Bonds6

About N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide

N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide (PubChem CID 23577806) has the molecular formula C33H23Cl2FN4O2 and a molecular weight of 597.48 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide
PubChem CID23577806
Molecular FormulaC33H23Cl2FN4O2
Molecular Weight597.48 g/mol
Exact Mass596.12
IUPAC NameN-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3cccc(F)c3)cc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C33H23Cl2FN4O2/c1-40-19-37-18-30(40)33(42,22-8-11-24(34)12-9-22)23-10-13-29-28(16-23)27(20-4-2-6-25(35)14-20)17-31(38-29)39-32(41)21-5-3-7-26(36)15-21/h2-19,42H,1H3,(H,38,39,41)
InChIKeyRULJEYUKRLVWQZ-UHFFFAOYSA-N
XLogP7.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.48
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-Chloro-phenyl)-6-[(4-chloro-phenyl)-hydroxy-(3-methyl-3H-imidazol-4-yl)-methyl]-1H-quinolin-2-one
CID 44357811
(3-Benzyl-2,4-dichloroquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 74221196
(4-Chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-(2,3-dimethylimidazol-4-yl)methanol
CID 74222808
(4-Chlorophenyl)(1-methyl-1H-imidazol-5-yl)(3-phenyl-2,4-bis(trifluoromethyl)quinolin-6-yl)methanol
CID 86716130
(4-Chlorophenyl)(2,4-dichloro-3-phenylquinolin-6-yl)(1-methyl-1H-imidazol-5-yl)methanol
CID 90100965
(4-Chlorophenyl)-[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 91669190
(4-Chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-(3-ethylimidazol-4-yl)methanol
CID 117869398
4-(3-Chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 44286305
(4-Chloro-3-phenylquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 86716106
(2-Chloro-3-phenylquinolin-6-yl)(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methanol
CID 118005546
(3-Benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
(3-Anilino-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74223088

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide (CID 23577806) is N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3cccc(F)c3)cc(-c3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide?
The InChIKey is RULJEYUKRLVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2FN4O2/c1-40-19-37-18-30(40)33(42,22-8-11-24(34)12-9-22)23-10-13-29-28(16-23)27(20-4-2-6-25(35)14-20)17-31(38-29)39-32(41)21-5-3-7-26(36)15-21/h2-19,42H,1H3,(H,38,39,41).
What are the key properties of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide?
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide has a molecular weight of 597.48 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 23577806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).