(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C20H20F3N3O2 — CID 31370429

IUPAC(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)28-18-4-1-16(2-5-18)3-6-19(27)26-13-11-25(12-14-26)15-17-7-9-24-10-8-17/h1-10H,11-15H2/b6-3+
InChIKeyPMYNERXVAMSODW-ZZXKWVIFSA-N
MW391.39 g/mol
LogP3.34
Rot. Bonds5

About (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 31370429) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID31370429
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)28-18-4-1-16(2-5-18)3-6-19(27)26-13-11-25(12-14-26)15-17-7-9-24-10-8-17/h1-10H,11-15H2/b6-3+
InChIKeyPMYNERXVAMSODW-ZZXKWVIFSA-N
XLogP3.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-3-(4-ethoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31370423
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
(E)-1-(4-phenylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 8713575
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 31370429) is (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is PMYNERXVAMSODW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)28-18-4-1-16(2-5-18)3-6-19(27)26-13-11-25(12-14-26)15-17-7-9-24-10-8-17/h1-10H,11-15H2/b6-3+.
What are the key properties of (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 391.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 31370429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).