(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

C27H39FN4O2 — CID 26276690

IUPAC(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O
InChIInChI=1S/C27H39FN4O2/c1-30(2)15-6-16-32-25(33)27(29-26(32)34,19-21-9-11-24(28)12-10-21)23-13-17-31(18-14-23)20-22-7-4-3-5-8-22/h3-4,9-12,22-23H,5-8,13-20H2,1-2H3,(H,29,34)/t22-,27-/m0/s1
InChIKeyKLCRAOSWHXLPOJ-CUNXSJBXSA-N
MW470.63 g/mol
LogP3.68
Rot. Bonds9

About (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 26276690) has the molecular formula C27H39FN4O2 and a molecular weight of 470.63 g/mol. Its IUPAC name is (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID26276690
Molecular FormulaC27H39FN4O2
Molecular Weight470.63 g/mol
Exact Mass470.31
IUPAC Name(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O
InChIInChI=1S/C27H39FN4O2/c1-30(2)15-6-16-32-25(33)27(29-26(32)34,19-21-9-11-24(28)12-10-21)23-13-17-31(18-14-23)20-22-7-4-3-5-8-22/h3-4,9-12,22-23H,5-8,13-20H2,1-2H3,(H,29,34)/t22-,27-/m0/s1
InChIKeyKLCRAOSWHXLPOJ-CUNXSJBXSA-N
XLogP3.68
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42440531
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
CID 26277997
5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 118756982
(5R)-5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26356509
(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26327120
(5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42275547
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42473051
3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179275
(5S)-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42342271
(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435568
(5R)-3-[3-(dimethylamino)propyl]-5-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435564
3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 45202182

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 26276690) is (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O.
What is the InChIKey of (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is KLCRAOSWHXLPOJ-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H39FN4O2/c1-30(2)15-6-16-32-25(33)27(29-26(32)34,19-21-9-11-24(28)12-10-21)23-13-17-31(18-14-23)20-22-7-4-3-5-8-22/h3-4,9-12,22-23H,5-8,13-20H2,1-2H3,(H,29,34)/t22-,27-/m0/s1.
What are the key properties of (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 470.63 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 26276690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).