[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C24H21ClF3N3O2 — CID 4120561

IUPAC[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCc2ccnc(Cl)c2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21ClF3N3O2/c25-22-14-17(8-9-29-22)16-33-21-6-4-18(5-7-21)23(32)31-12-10-30(11-13-31)20-3-1-2-19(15-20)24(26,27)28/h1-9,14-15H,10-13,16H2
InChIKeyKAZKOFPNGBYGRL-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.30
Rot. Bonds5

About [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4120561) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID4120561
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCc2ccnc(Cl)c2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21ClF3N3O2/c25-22-14-17(8-9-29-22)16-33-21-6-4-18(5-7-21)23(32)31-12-10-30(11-13-31)20-3-1-2-19(15-20)24(26,27)28/h1-9,14-15H,10-13,16H2
InChIKeyKAZKOFPNGBYGRL-UHFFFAOYSA-N
XLogP5.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone 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

pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
[4-[3-[(3-fluorophenyl)methoxy]phenyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 110603565
[4-chloro-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69004760
[3-(2-methoxyethoxy)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 55997430
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 99953653
[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9243250
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3448606

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4120561) is [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccc(OCc2ccnc(Cl)c2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is KAZKOFPNGBYGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c25-22-14-17(8-9-29-22)16-33-21-6-4-18(5-7-21)23(32)31-12-10-30(11-13-31)20-3-1-2-19(15-20)24(26,27)28/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 475.90 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-pyridinyl)methoxy]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4120561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).