1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

C31H32F4N4O4 — CID 177016653

IUPAC1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(Cc2ccc(C(F)(F)F)c(C3COC3)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C31H32F4N4O4/c1-29(2)17-38(14-18-3-4-23(31(33,34)35)21(11-18)19-15-43-16-19)10-8-30(29,42)24-5-6-25-22(27(24)32)12-20(13-36-25)39-9-7-26(40)37-28(39)41/h3-6,11-13,19,42H,7-10,14-17H2,1-2H3,(H,37,40,41)
InChIKeyKKDIYMDHWYFPRW-UHFFFAOYSA-N
MW600.61 g/mol
LogP5.07
Rot. Bonds5

About 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione

1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177016653) has the molecular formula C31H32F4N4O4 and a molecular weight of 600.61 g/mol. Its IUPAC name is 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
PubChem CID177016653
Molecular FormulaC31H32F4N4O4
Molecular Weight600.61 g/mol
Exact Mass600.24
IUPAC Name1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
SMILESCC1(C)CN(Cc2ccc(C(F)(F)F)c(C3COC3)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C31H32F4N4O4/c1-29(2)17-38(14-18-3-4-23(31(33,34)35)21(11-18)19-15-43-16-19)10-8-30(29,42)24-5-6-25-22(27(24)32)12-20(13-36-25)39-9-7-26(40)37-28(39)41/h3-6,11-13,19,42H,7-10,14-17H2,1-2H3,(H,37,40,41)
InChIKeyKKDIYMDHWYFPRW-UHFFFAOYSA-N
XLogP5.07
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(1,2-oxazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177015922
1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016097
5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile
CID 177017143
1-[6-[(4R)-1-[[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016262
1-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177015954
1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one
CID 177015980
1-[5-fluoro-6-[1-methyl-3-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016702
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017486
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017432
(3S)-3-[6-[(4R)-1-[[4-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016122
5-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 177016739
1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-methylquinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177017283

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione (CID 177016653) is 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is CC1(C)CN(Cc2ccc(C(F)(F)F)c(C3COC3)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F.
What is the InChIKey of 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is KKDIYMDHWYFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N4O4/c1-29(2)17-38(14-18-3-4-23(31(33,34)35)21(11-18)19-15-43-16-19)10-8-30(29,42)24-5-6-25-22(27(24)32)12-20(13-36-25)39-9-7-26(40)37-28(39)41/h3-6,11-13,19,42H,7-10,14-17H2,1-2H3,(H,37,40,41).
What are the key properties of 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione?
1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 600.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177016653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).