(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

C27H37FN4O3 — CID 42162688

IUPAC(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
SMILESCCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O
InChIInChI=1S/C27H37FN4O3/c1-3-15-27(25(34)32(26(35)29-27)19-14-22-8-6-16-30(22)2)21-12-17-31(18-13-21)24(33)11-10-20-7-4-5-9-23(20)28/h4-5,7,9-11,21-22H,3,6,8,12-19H2,1-2H3,(H,29,35)/b11-10+/t22-,27+/m0/s1
InChIKeyKIHGJCMJORNRQZ-KEDDGPIESA-N
MW484.62 g/mol
LogP3.65
Rot. Bonds8

About (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

(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 (PubChem CID 42162688) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42162688
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Name(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
SMILESCCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O
InChIInChI=1S/C27H37FN4O3/c1-3-15-27(25(34)32(26(35)29-27)19-14-22-8-6-16-30(22)2)21-12-17-31(18-13-21)24(33)11-10-20-7-4-5-9-23(20)28/h4-5,7,9-11,21-22H,3,6,8,12-19H2,1-2H3,(H,29,35)/b11-10+/t22-,27+/m0/s1
InChIKeyKIHGJCMJORNRQZ-KEDDGPIESA-N
XLogP3.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.65
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O.
What is the InChIKey of (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?
The InChIKey is KIHGJCMJORNRQZ-KEDDGPIESA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-3-15-27(25(34)32(26(35)29-27)19-14-22-8-6-16-30(22)2)21-12-17-31(18-13-21)24(33)11-10-20-7-4-5-9-23(20)28/h4-5,7,9-11,21-22H,3,6,8,12-19H2,1-2H3,(H,29,35)/b11-10+/t22-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.62 g/mol, XLogP of 3.65, 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]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propylimidazolidine-2,4-dione is sourced from PubChem (CID 42162688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).