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

C18H17ClF3N3O2 — CID 25348519

IUPAC1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O2/c1-12(26)24-6-8-25(9-7-24)14-2-4-15(5-3-14)27-17-16(19)10-13(11-23-17)18(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyNJTPIFOBCPGPMR-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.21
Rot. Bonds3

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

1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 25348519) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone
PubChem CID25348519
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H17ClF3N3O2/c1-12(26)24-6-8-25(9-7-24)14-2-4-15(5-3-14)27-17-16(19)10-13(11-23-17)18(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyNJTPIFOBCPGPMR-UHFFFAOYSA-N
XLogP4.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((3-Chloro-5-(trifluoromethyl)-2-pyridinyl)oxy)aniline
CID 2773892
(2-Chloro-phenyl)-methyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635632
(3-Chloro-phenyl)-methyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23636020
N-[(E,2S)-4-[6-[2-chloro-4-(2,2-difluoroethoxy)phenoxy]pyridin-3-yl]but-3-en-2-yl]acetamide
CID 118344351
4-[2-[(3-Chloro-2-pyridinyl)oxy]ethoxy]-1-(4-fluorophenyl)pyridin-2-one
CID 122456139
N-(3-Chloro-4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)cyclopropanecarboxamide
CID 1479550
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1-[4-(4-methoxyphenyl)piperazino]-1-ethanone
CID 3302334
Methyl-phenyl-carbamic acid 4-(3-chloro-5-trifluoromethylpyridin-2-yloxy)-phenyl
CID 10287897
(4-Chloro-phenyl)-methyl-carbamic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 10310052
6-[4-[(3-Chloro-4-methyl-2-pyridinyl)oxy]-2-methylphenyl]-1,5-dimethylpyrazin-2-one
CID 86764319
6-[4-[(3,5-Dichloro-4-methyl-2-pyridinyl)oxy]-2-methylphenyl]-1,5-dimethylpyrazin-2-one
CID 112500027
6-[4-[(3-Chloro-2-pyridinyl)oxy]-2-methylphenyl]-1,5-dimethyl-2(1H)-pyrazinone
CID 112500028

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone (CID 25348519) is 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NJTPIFOBCPGPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-12(26)24-6-8-25(9-7-24)14-2-4-15(5-3-14)27-17-16(19)10-13(11-23-17)18(20,21)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 399.80 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25348519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).