N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide

C29H26Cl2FN3O2 — CID 168854911

IUPACN'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide
SMILESCc1ccc(C[C@H](CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3F)cnc3ccccc23)c(Cl)c1
InChIInChI=1S/C29H26Cl2FN3O2/c1-17-9-10-19(23(31)13-17)14-20(15-30)34-29(35-36)27-22-5-2-3-7-24(22)33-16-26(27)37-25-8-4-6-21(28(25)32)18-11-12-18/h2-10,13,16,18,20,36H,11-12,14-15H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyOQWZHAUNYAZIHE-HXUWFJFHSA-N
MW538.45 g/mol
LogP7.58
Rot. Bonds8

About N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide

N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide (PubChem CID 168854911) has the molecular formula C29H26Cl2FN3O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide
PubChem CID168854911
Molecular FormulaC29H26Cl2FN3O2
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC NameN'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide
SMILESCc1ccc(C[C@H](CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3F)cnc3ccccc23)c(Cl)c1
InChIInChI=1S/C29H26Cl2FN3O2/c1-17-9-10-19(23(31)13-17)14-20(15-30)34-29(35-36)27-22-5-2-3-7-24(22)33-16-26(27)37-25-8-4-6-21(28(25)32)18-11-12-18/h2-10,13,16,18,20,36H,11-12,14-15H2,1H3,(H,34,35)/t20-/m1/s1
InChIKeyOQWZHAUNYAZIHE-HXUWFJFHSA-N
XLogP7.58
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide
CID 176697853
(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162385355
N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide
CID 162385389
N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide
CID 175870686
5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide
CID 169041139
methyl N-[[5-(3-cyclopropyl-2-fluorophenoxy)pyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
CID 171832420
2-chloro-5-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine-4-carboxamide
CID 157036920
2-(2-chloro-4-methylphenyl)-1-quinoxalin-5-ylethanol
CID 106868052
1-[(2-chloro-4-methylphenyl)methoxy]naphthalene
CID 106870276
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol
CID 106866612
methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
CID 171832423

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide?
The IUPAC name of N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide (CID 168854911) is N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide.
What is the SMILES notation for N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide?
The canonical SMILES for N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide is Cc1ccc(C[C@H](CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3F)cnc3ccccc23)c(Cl)c1.
What is the InChIKey of N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide?
The InChIKey is OQWZHAUNYAZIHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O2/c1-17-9-10-19(23(31)13-17)14-20(15-30)34-29(35-36)27-22-5-2-3-7-24(22)33-16-26(27)37-25-8-4-6-21(28(25)32)18-11-12-18/h2-10,13,16,18,20,36H,11-12,14-15H2,1H3,(H,34,35)/t20-/m1/s1.
What are the key properties of N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide?
N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide has a molecular weight of 538.45 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide is sourced from PubChem (CID 168854911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).