5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

C27H27F3N4O3 — CID 91556267

IUPAC5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1C(c1ccnc2ccccc12)C1CCCNC1
InChIInChI=1S/C27H27F3N4O3/c1-26(2)24(35)33(18-9-11-19(12-10-18)37-27(28,29)30)25(36)34(26)23(17-6-5-14-31-16-17)21-13-15-32-22-8-4-3-7-20(21)22/h3-4,7-13,15,17,23,31H,5-6,14,16H2,1-2H3
InChIKeyJXABKYWGEOMELE-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.42
Rot. Bonds5

About 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 91556267) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID91556267
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1C(c1ccnc2ccccc12)C1CCCNC1
InChIInChI=1S/C27H27F3N4O3/c1-26(2)24(35)33(18-9-11-19(12-10-18)37-27(28,29)30)25(36)34(26)23(17-6-5-14-31-16-17)21-13-15-32-22-8-4-3-7-20(21)22/h3-4,7-13,15,17,23,31H,5-6,14,16H2,1-2H3
InChIKeyJXABKYWGEOMELE-UHFFFAOYSA-N
XLogP5.42
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (CID 91556267) is 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(OC(F)(F)F)cc2)C(=O)N1C(c1ccnc2ccccc12)C1CCCNC1.
What is the InChIKey of 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is JXABKYWGEOMELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-26(2)24(35)33(18-9-11-19(12-10-18)37-27(28,29)30)25(36)34(26)23(17-6-5-14-31-16-17)21-13-15-32-22-8-4-3-7-20(21)22/h3-4,7-13,15,17,23,31H,5-6,14,16H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 512.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[piperidin-3-yl(quinolin-4-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91556267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).