(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

C27H29F2N3O4 — CID 26329509

IUPAC(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)C1=O
InChIInChI=1S/C27H29F2N3O4/c1-36-17-16-32-25(34)27(30-26(32)35,18-19-6-9-22(28)10-7-19)21-12-14-31(15-13-21)24(33)11-8-20-4-2-3-5-23(20)29/h2-11,21H,12-18H2,1H3,(H,30,35)/b11-8+/t27-/m0/s1
InChIKeyPPIXUQDOHOOLPL-HSDHKRTLSA-N
MW497.54 g/mol
LogP3.40
Rot. Bonds8

About (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (PubChem CID 26329509) has the molecular formula C27H29F2N3O4 and a molecular weight of 497.54 g/mol. Its IUPAC name is (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
PubChem CID26329509
Molecular FormulaC27H29F2N3O4
Molecular Weight497.54 g/mol
Exact Mass497.21
IUPAC Name(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
SMILESCOCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)C1=O
InChIInChI=1S/C27H29F2N3O4/c1-36-17-16-32-25(34)27(30-26(32)35,18-19-6-9-22(28)10-7-19)21-12-14-31(15-13-21)24(33)11-8-20-4-2-3-5-23(20)29/h2-11,21H,12-18H2,1H3,(H,30,35)/b11-8+/t27-/m0/s1
InChIKeyPPIXUQDOHOOLPL-HSDHKRTLSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45183370
(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 42162688
5-[1-[3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
CID 74779848
(5S)-5-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 42317181
5-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 45209860
5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methylpent-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 74803749
(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 42321719
(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42434168
5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 45172064
5-[(2-chlorophenyl)methyl]-5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 45184206
5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178399
5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 56707190

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione (CID 26329509) is (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)C1=O.
What is the InChIKey of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
The InChIKey is PPIXUQDOHOOLPL-HSDHKRTLSA-N. The full InChI is InChI=1S/C27H29F2N3O4/c1-36-17-16-32-25(34)27(30-26(32)35,18-19-6-9-22(28)10-7-19)21-12-14-31(15-13-21)24(33)11-8-20-4-2-3-5-23(20)29/h2-11,21H,12-18H2,1H3,(H,30,35)/b11-8+/t27-/m0/s1.
What are the key properties of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione?
(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione has a molecular weight of 497.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 26329509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).