(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one

C27H34FN3O2 — CID 144754890

IUPAC(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)N1CCC(NCCO)CC1
InChIInChI=1S/C27H34FN3O2/c1-3-7-26(27(33)31-17-14-24(15-18-31)29-16-19-32)30(4-2)20-22-8-5-6-9-25(22)21-10-12-23(28)13-11-21/h4-13,24,29,32H,2-3,14-20H2,1H3/b26-7-
InChIKeyNDQBFTGIPJLXMS-FFFWXYFFSA-N
MW451.59 g/mol
LogP4.30
Rot. Bonds10

About (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one

(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one (PubChem CID 144754890) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one
PubChem CID144754890
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one
SMILESC=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)N1CCC(NCCO)CC1
InChIInChI=1S/C27H34FN3O2/c1-3-7-26(27(33)31-17-14-24(15-18-31)29-16-19-32)30(4-2)20-22-8-5-6-9-25(22)21-10-12-23(28)13-11-21/h4-13,24,29,32H,2-3,14-20H2,1H3/b26-7-
InChIKeyNDQBFTGIPJLXMS-FFFWXYFFSA-N
XLogP4.30
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-cyclopropyl-4-propyl-1,2,4-triazole;(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
CID 144754844
[1-[[2-(2,4-difluorophenyl)phenyl]methyl]-6-methyl-4,5-dihydroazepin-2-yl]-[4-(2-hydroxyethylamino)piperidin-1-yl]methanone
CID 123496128
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743
N-(4-fluorophenyl)-4-(propylamino)piperidine-1-carboxamide
CID 60819629
2-[[4-(4-fluoro-N-methylanilino)cyclohexyl]amino]ethanol
CID 70610902
ethyl 4-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109025237
(2S,7R)-N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2,7-dimethyl-1,4-oxazepane-4-carboxamide
CID 136583671
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
4-[2-(2-methylphenyl)ethylamino]piperidine-1-carboxamide
CID 79762949
4-(cyclopropanecarbonyl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-N-prop-2-enylmorpholine-2-carboxamide
CID 110232975
4-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 24732865
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one (CID 144754890) is (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one is C=CN(Cc1ccccc1-c1ccc(F)cc1)/C(=C\CC)C(=O)N1CCC(NCCO)CC1.
What is the InChIKey of (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one?
The InChIKey is NDQBFTGIPJLXMS-FFFWXYFFSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-3-7-26(27(33)31-17-14-24(15-18-31)29-16-19-32)30(4-2)20-22-8-5-6-9-25(22)21-10-12-23(28)13-11-21/h4-13,24,29,32H,2-3,14-20H2,1H3/b26-7-.
What are the key properties of (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one?
(Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one has a molecular weight of 451.59 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]-1-[4-(2-hydroxyethylamino)piperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 144754890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).