3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C27H29F2N3O2 — CID 45199955

IUPAC3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C27H29F2N3O2/c1-2-3-15-32-25(33)27(30-26(32)34,14-11-20-7-5-4-6-8-20)22-12-16-31(17-13-22)19-21-9-10-23(28)18-24(21)29/h4-10,18,22H,11-17,19H2,1H3,(H,30,34)
InChIKeyCWGHAKSLMNIVNP-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.12
Rot. Bonds7

About 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 45199955) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID45199955
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C27H29F2N3O2/c1-2-3-15-32-25(33)27(30-26(32)34,14-11-20-7-5-4-6-8-20)22-12-16-31(17-13-22)19-21-9-10-23(28)18-24(21)29/h4-10,18,22H,11-17,19H2,1H3,(H,30,34)
InChIKeyCWGHAKSLMNIVNP-UHFFFAOYSA-N
XLogP4.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45171654
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179361
3-but-2-ynyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26274397
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 42459377
3-but-2-ynyl-5-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45170074
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170064
3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 74497881

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 45199955) is 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O.
What is the InChIKey of 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is CWGHAKSLMNIVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c1-2-3-15-32-25(33)27(30-26(32)34,14-11-20-7-5-4-6-8-20)22-12-16-31(17-13-22)19-21-9-10-23(28)18-24(21)29/h4-10,18,22H,11-17,19H2,1H3,(H,30,34).
What are the key properties of 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 465.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).