[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone

C21H16Cl2FN3O2 — CID 55849147

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H16Cl2FN3O2/c22-15-3-4-17(24)16(12-15)21(29)27-9-7-26(8-10-27)20(28)14-1-5-18-13(11-14)2-6-19(23)25-18/h1-6,11-12H,7-10H2
InChIKeyUYHOTYDLYLRXLB-UHFFFAOYSA-N
MW432.28 g/mol
LogP4.28
Rot. Bonds2

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone (PubChem CID 55849147) has the molecular formula C21H16Cl2FN3O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone
PubChem CID55849147
Molecular FormulaC21H16Cl2FN3O2
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone
SMILESO=C(c1ccc2nc(Cl)ccc2c1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H16Cl2FN3O2/c22-15-3-4-17(24)16(12-15)21(29)27-9-7-26(8-10-27)20(28)14-1-5-18-13(11-14)2-6-19(23)25-18/h1-6,11-12H,7-10H2
InChIKeyUYHOTYDLYLRXLB-UHFFFAOYSA-N
XLogP4.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 55716697
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108536485
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 55724482
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-[4-(2,5-difluorobenzoyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 166198252

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone (CID 55849147) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone is O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone?
The InChIKey is UYHOTYDLYLRXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O2/c22-15-3-4-17(24)16(12-15)21(29)27-9-7-26(8-10-27)20(28)14-1-5-18-13(11-14)2-6-19(23)25-18/h1-6,11-12H,7-10H2.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone has a molecular weight of 432.28 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-chloroquinolin-6-yl)methanone is sourced from PubChem (CID 55849147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).