(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

C23H24FN3O2 — CID 68844264

IUPAC(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCNCC1COc1cccnc1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H24FN3O2/c24-23(10-8-19(9-11-23)18-5-2-1-3-6-18)22(28)27-14-13-26-15-20(27)17-29-21-7-4-12-25-16-21/h1-10,12,16,20,26H,11,13-15,17H2
InChIKeyLDSAUVJWDDGLAK-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.01
Rot. Bonds5

About (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone

(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (PubChem CID 68844264) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
PubChem CID68844264
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCNCC1COc1cccnc1)C1(F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C23H24FN3O2/c24-23(10-8-19(9-11-23)18-5-2-1-3-6-18)22(28)27-14-13-26-15-20(27)17-29-21-7-4-12-25-16-21/h1-10,12,16,20,26H,11,13-15,17H2
InChIKeyLDSAUVJWDDGLAK-UHFFFAOYSA-N
XLogP3.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796692
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
N-(2-fluorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796663
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878117
N-(4-benzoylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797042
N-(2-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878232
N-(4-chlorophenyl)-N-methyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797456

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone (CID 68844264) is (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is O=C(N1CCNCC1COc1cccnc1)C1(F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
The InChIKey is LDSAUVJWDDGLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-23(10-8-19(9-11-23)18-5-2-1-3-6-18)22(28)27-14-13-26-15-20(27)17-29-21-7-4-12-25-16-21/h1-10,12,16,20,26H,11,13-15,17H2.
What are the key properties of (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone?
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone has a molecular weight of 393.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68844264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).