4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C23H25F3N4O5S — CID 90686432

IUPAC4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1OCCN1CCCC1
InChIInChI=1S/C23H25F3N4O5S/c1-16-21(31)30(18-4-6-19(7-5-18)36(33,34)23(24,25)26)22(32)29(16)15-17-8-9-27-14-20(17)35-13-12-28-10-2-3-11-28/h4-9,14,31H,2-3,10-13,15H2,1H3
InChIKeySDXOGKBBRTZFAU-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.86
Rot. Bonds8

About 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 90686432) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID90686432
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Name4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1OCCN1CCCC1
InChIInChI=1S/C23H25F3N4O5S/c1-16-21(31)30(18-4-6-19(7-5-18)36(33,34)23(24,25)26)22(32)29(16)15-17-8-9-27-14-20(17)35-13-12-28-10-2-3-11-28/h4-9,14,31H,2-3,10-13,15H2,1H3
InChIKeySDXOGKBBRTZFAU-UHFFFAOYSA-N
XLogP2.86
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 90686432) is 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccncc1OCCN1CCCC1.
What is the InChIKey of 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is SDXOGKBBRTZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-16-21(31)30(18-4-6-19(7-5-18)36(33,34)23(24,25)26)22(32)29(16)15-17-8-9-27-14-20(17)35-13-12-28-10-2-3-11-28/h4-9,14,31H,2-3,10-13,15H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 526.54 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-[[3-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 90686432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).