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

C19H24F3N2O2+ — CID 9467364

IUPAC(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CC[NH+](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/p+1/b7-6+/t17-/m0/s1
InChIKeyUFCDUDAUBBKRHI-LXXRFIIISA-O
MW369.41 g/mol
LogP1.62
Rot. Bonds4

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

(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 9467364) has the molecular formula C19H24F3N2O2+ and a molecular weight of 369.41 g/mol. Its IUPAC name is (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID9467364
Molecular FormulaC19H24F3N2O2+
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)N1CC[NH+](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/p+1/b7-6+/t17-/m0/s1
InChIKeyUFCDUDAUBBKRHI-LXXRFIIISA-O
XLogP1.62
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-hydroxy-N-(tetrahydro-2-furanylmethyl)nicotinamide
CID 45233329
N-(oxolan-2-ylmethyl)-2-[4-(2-phenylethyl)piperidin-1-yl]acetamide
CID 45862368
(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-Cinnamamide, N-tetrahydrofurfuryl-3-trifluoromethyl-
CID 5353223
3-phenyl-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5333373
(Z)-2-acetamido-3-phenyl-N-((tetrahydrofuran-2-yl)methyl)acrylamide
CID 5765620
(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5725197
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 5769139
(2E)-3-(3,4-difluorophenyl)-N-{[8-(2-fluorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide
CID 45169875
4,4,4-trifluoro-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}butanamide
CID 45170831
N-[[8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45177160

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 9467364) is (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is UFCDUDAUBBKRHI-LXXRFIIISA-O. 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/p+1/b7-6+/t17-/m0/s1.
What are the key properties of (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 369.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 9467364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).