(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

C28H33FN4O3 — CID 42321719

IUPAC(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C28H33FN4O3/c1-20(2)12-15-28(26(35)33(27(36)31-28)19-23-8-5-6-16-30-23)22-13-17-32(18-14-22)25(34)11-10-21-7-3-4-9-24(21)29/h3-11,16,20,22H,12-15,17-19H2,1-2H3,(H,31,36)/b11-10+/t28-/m1/s1
InChIKeyIEFTZIKCXXYRDG-IEGRTHAJSA-N
MW492.60 g/mol
LogP4.40
Rot. Bonds8

About (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione (PubChem CID 42321719) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
PubChem CID42321719
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
SMILESCC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C28H33FN4O3/c1-20(2)12-15-28(26(35)33(27(36)31-28)19-23-8-5-6-16-30-23)22-13-17-32(18-14-22)25(34)11-10-21-7-3-4-9-24(21)29/h3-11,16,20,22H,12-15,17-19H2,1-2H3,(H,31,36)/b11-10+/t28-/m1/s1
InChIKeyIEFTZIKCXXYRDG-IEGRTHAJSA-N
XLogP4.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.40
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-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 45189875
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 45183104
(5R)-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42167678
(5S)-5-(3-methylbutyl)-5-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 42472635
(5R)-5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 42163475
(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-[(4-fluorophenyl)methyl]-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 26329509
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42247873
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42325340
5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
CID 118754184
5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
CID 45168439

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of (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) is (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione is CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(Cc2ccccn2)C1=O.
What is the InChIKey of (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is IEFTZIKCXXYRDG-IEGRTHAJSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-20(2)12-15-28(26(35)33(27(36)31-28)19-23-8-5-6-16-30-23)22-13-17-32(18-14-22)25(34)11-10-21-7-3-4-9-24(21)29/h3-11,16,20,22H,12-15,17-19H2,1-2H3,(H,31,36)/b11-10+/t28-/m1/s1.
What are the key properties of (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione?
(5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 492.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42321719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).