2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C19H19ClF3N3O2 — CID 3302334

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJCOJFRHGCWRIOS-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.65
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3302334) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3302334
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3
InChIKeyJCOJFRHGCWRIOS-UHFFFAOYSA-N
XLogP3.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[N-benzyl-4-(trifluoromethoxy)anilino]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
CID 11433338
3-chloro-N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}benzamide
CID 3240145
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3721743
2-[acetyl(4-methylphenyl)amino]-N-(4-methoxyphenyl)-2-pyridin-2-ylacetamide
CID 6618885
3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide
CID 16188320
[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]-[2-(3-methoxyphenyl)-4-pyridinyl]methanone
CID 137635009
N-(2-aminoethyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 137660533
N-(5-Chloro-2-methoxy-[3,4']bipyridinyl-3'-yl)-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 60196804
US10385022, Example 81
CID 60197595
2-Chloro-N-(4-(trifluoromethoxy)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 72201588
2-Chloro-N-[4-(4-fluoro-2-methoxy-phenyl)-pyridin-3-yl]-N-methyl-6-trifluoromethyl-isonicotinamide
CID 86670780
Piperazine, 1-(4-methoxyphenyl)-4-(3-pyridinylcarbonyl)-
CID 976616

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 3302334) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cc3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is JCOJFRHGCWRIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-28-15-4-2-14(3-5-15)25-6-8-26(9-7-25)18(27)11-17-16(20)10-13(12-24-17)19(21,22)23/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 413.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3302334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).