(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H23F3N2O2 — CID 9467369

IUPAC(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-4-1-3-15(13-16)6-7-18(25)24-10-8-23(9-11-24)14-17-5-2-12-26-17/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+/t17-/m1/s1
InChIKeyUFCDUDAUBBKRHI-DKRLNXSXSA-N
MW368.40 g/mol
LogP3.04
Rot. Bonds4

About (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 9467369) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID9467369
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-4-1-3-15(13-16)6-7-18(25)24-10-8-23(9-11-24)14-17-5-2-12-26-17/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+/t17-/m1/s1
InChIKeyUFCDUDAUBBKRHI-DKRLNXSXSA-N
XLogP3.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Oxo-2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}ethyl)-2-pyrrolidinone
CID 45174730
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6035683
(E)-N-[2-[2-methoxyethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734265
trans-3-Trifluoromethylcinnamic acid, morpholide
CID 5353222
trans-Cinnamamide, N-tetrahydrofurfuryl-3-trifluoromethyl-
CID 5353223
oxolan-2-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 5875673
(2E)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-2-butenamide
CID 45176483
N-[[8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45177160
(E)-3-(3-fluorophenyl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 75533892
N-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 532173
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674854
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674855

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 9467369) is (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(C[C@H]2CCCO2)CC1.
What is the InChIKey of (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UFCDUDAUBBKRHI-DKRLNXSXSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c20-19(21,22)16-4-1-3-15(13-16)6-7-18(25)24-10-8-23(9-11-24)14-17-5-2-12-26-17/h1,3-4,6-7,13,17H,2,5,8-12,14H2/b7-6+/t17-/m1/s1.
What are the key properties of (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 368.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 9467369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).