(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

C27H33FN4O2 — CID 42166777

IUPAC(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C/CN2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C27H33FN4O2/c1-27(25(33)32(26(34)29-27)19-21-6-10-23(28)11-7-21)22-14-17-31(18-15-22)16-4-5-20-8-12-24(13-9-20)30(2)3/h4-13,22H,14-19H2,1-3H3,(H,29,34)/b5-4+/t27-/m1/s1
InChIKeyNDDXVURGLVBLMH-XDQXPFRXSA-N
MW464.59 g/mol
LogP4.13
Rot. Bonds7

About (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 42166777) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID42166777
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C/CN2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C27H33FN4O2/c1-27(25(33)32(26(34)29-27)19-21-6-10-23(28)11-7-21)22-14-17-31(18-15-22)16-4-5-20-8-12-24(13-9-20)30(2)3/h4-13,22H,14-19H2,1-3H3,(H,29,34)/b5-4+/t27-/m1/s1
InChIKeyNDDXVURGLVBLMH-XDQXPFRXSA-N
XLogP4.13
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione (CID 42166777) is (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione is CN(C)c1ccc(/C=C/CN2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)cc1.
What is the InChIKey of (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is NDDXVURGLVBLMH-XDQXPFRXSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-27(25(33)32(26(34)29-27)19-21-6-10-23(28)11-7-21)22-14-17-31(18-15-22)16-4-5-20-8-12-24(13-9-20)30(2)3/h4-13,22H,14-19H2,1-3H3,(H,29,34)/b5-4+/t27-/m1/s1.
What are the key properties of (5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 464.59 g/mol, XLogP of 4.13, 7 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-[4-(dimethylamino)phenyl]prop-2-enyl]piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 42166777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).