(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

C26H29FN4O3 — CID 42467317

IUPAC(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESCC(C)/C=C/C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H29FN4O3/c1-18(2)5-10-23(32)30-14-11-20(12-15-30)26(21-4-3-13-28-16-21)24(33)31(25(34)29-26)17-19-6-8-22(27)9-7-19/h3-10,13,16,18,20H,11-12,14-15,17H2,1-2H3,(H,29,34)/b10-5+/t26-/m0/s1
InChIKeyGGECKEGAGJGSQW-CLVJJCCZSA-N
MW464.54 g/mol
LogP3.62
Rot. Bonds6

About (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione (PubChem CID 42467317) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
PubChem CID42467317
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESCC(C)/C=C/C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H29FN4O3/c1-18(2)5-10-23(32)30-14-11-20(12-15-30)26(21-4-3-13-28-16-21)24(33)31(25(34)29-26)17-19-6-8-22(27)9-7-19/h3-10,13,16,18,20H,11-12,14-15,17H2,1-2H3,(H,29,34)/b10-5+/t26-/m0/s1
InChIKeyGGECKEGAGJGSQW-CLVJJCCZSA-N
XLogP3.62
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione (CID 42467317) is (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione is CC(C)/C=C/C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The InChIKey is GGECKEGAGJGSQW-CLVJJCCZSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-18(2)5-10-23(32)30-14-11-20(12-15-30)26(21-4-3-13-28-16-21)24(33)31(25(34)29-26)17-19-6-8-22(27)9-7-19/h3-10,13,16,18,20H,11-12,14-15,17H2,1-2H3,(H,29,34)/b10-5+/t26-/m0/s1.
What are the key properties of (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
(5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione has a molecular weight of 464.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione is sourced from PubChem (CID 42467317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).