4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

C26H25F3N4O4S — CID 91129517

IUPAC4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccc(N3CCCCC3)cc12
InChIInChI=1S/C26H25F3N4O4S/c1-17-24(34)33(19-5-8-21(9-6-19)38(36,37)26(27,28)29)25(35)32(17)16-18-11-12-30-23-10-7-20(15-22(18)23)31-13-3-2-4-14-31/h5-12,15,34H,2-4,13-14,16H2,1H3
InChIKeyJVYHWDDDLAFWTG-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.53
Rot. Bonds5

About 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one

4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (PubChem CID 91129517) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
PubChem CID91129517
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccc(N3CCCCC3)cc12
InChIInChI=1S/C26H25F3N4O4S/c1-17-24(34)33(19-5-8-21(9-6-19)38(36,37)26(27,28)29)25(35)32(17)16-18-11-12-30-23-10-7-20(15-22(18)23)31-13-3-2-4-14-31/h5-12,15,34H,2-4,13-14,16H2,1H3
InChIKeyJVYHWDDDLAFWTG-UHFFFAOYSA-N
XLogP4.53
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5s)-5-Methyl-1-(Quinolin-4-Ylmethyl)-3-{4-[(Trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-Dione
CID 10008365
5,5-Dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 11758149
1-((2-Fluoro-5-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10196916
(5R)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10257575
1-(Quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54581422
(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfinyl)phenyl]imidazolidine-2,4-dione
CID 54580421
(5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 54582483
3-(Pyridin-3-ylmethyl)-1-[4-(quinoline-3-sulfonyl)phenyl]urea
CID 66610724
3-[4-(Benzenesulfonyl)phenyl]-1-(quinolin-6-yl)urea
CID 66610837
3-(Pyridin-3-ylmethyl)-1-[4-(quinoline-6-sulfonyl)phenyl]urea
CID 66610939
(5S)-5-methyl-3-(4-methylsulfonylphenyl)-1-(quinolin-4-ylmethyl)imidazolidine-2,4-dione
CID 54583412
1-{[4-(Benzenesulfonyl)phenyl]methyl}-3-(quinolin-6-yl)urea
CID 66610690

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one (CID 91129517) is 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccc(N3CCCCC3)cc12.
What is the InChIKey of 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
The InChIKey is JVYHWDDDLAFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-17-24(34)33(19-5-8-21(9-6-19)38(36,37)26(27,28)29)25(35)32(17)16-18-11-12-30-23-10-7-20(15-22(18)23)31-13-3-2-4-14-31/h5-12,15,34H,2-4,13-14,16H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one?
4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one has a molecular weight of 546.57 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-[(6-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91129517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).