5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one

C32H40F3N5O3 — CID 167379612

IUPAC5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C32H40F3N5O3/c1-20-21(2)31(41)37(3)17-24(20)22-14-28(42-4)25(29(15-22)43-5)18-38-9-8-30(32(34,35)19-38)40-12-10-39(11-13-40)27-7-6-23(36)16-26(27)33/h6-7,14-17,30H,8-13,18-19,36H2,1-5H3/t30-/m0/s1
InChIKeyUMEBTYYWDAVPGB-PMERELPUSA-N
MW599.70 g/mol
LogP4.44
Rot. Bonds7

About 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one

5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one (PubChem CID 167379612) has the molecular formula C32H40F3N5O3 and a molecular weight of 599.70 g/mol. Its IUPAC name is 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
PubChem CID167379612
Molecular FormulaC32H40F3N5O3
Molecular Weight599.70 g/mol
Exact Mass599.31
IUPAC Name5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C32H40F3N5O3/c1-20-21(2)31(41)37(3)17-24(20)22-14-28(42-4)25(29(15-22)43-5)18-38-9-8-30(32(34,35)19-38)40-12-10-39(11-13-40)27-7-6-23(36)16-26(27)33/h6-7,14-17,30H,8-13,18-19,36H2,1-5H3/t30-/m0/s1
InChIKeyUMEBTYYWDAVPGB-PMERELPUSA-N
XLogP4.44
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one with MolForge

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Related Compounds

3-[4-[4-[2-[4-[[2,6-Dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 164720606
Cft-8634
CID 163203607
3-[4-[4-[(4S)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperazine-1-carbonyl]-3-fluoroanilino]piperidine-2,6-dione
CID 177649920
3-[4-[4-[[2,6-Dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 178304382
N-[(2,6-dimethoxy-4-methylphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773966
N-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774000
N-[4-(4-anilinopiperidin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774001
N-[4-(4-aminopiperazin-1-yl)phenyl]-N-[(2,6-dimethoxy-4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59728931
N-[(4-hexan-3-yl-2,6-dimethoxyphenyl)methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 68206503
N-[[4-[(3R)-hexan-3-yl]-2,6-dimethoxyphenyl]methyl]-4-methyl-N-(4-piperazin-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 71228882
3-[4-[4-[1-[[2-Fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 158176327
3-[4-[4-[1-[[2-(Trifluoromethoxy)-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 159394780

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The IUPAC name of 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one (CID 167379612) is 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The canonical SMILES for 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(c3ccc(N)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The InChIKey is UMEBTYYWDAVPGB-PMERELPUSA-N. The full InChI is InChI=1S/C32H40F3N5O3/c1-20-21(2)31(41)37(3)17-24(20)22-14-28(42-4)25(29(15-22)43-5)18-38-9-8-30(32(34,35)19-38)40-12-10-39(11-13-40)27-7-6-23(36)16-26(27)33/h6-7,14-17,30H,8-13,18-19,36H2,1-5H3/t30-/m0/s1.
What are the key properties of 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one has a molecular weight of 599.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4S)-4-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-3,3-difluoropiperidin-1-yl]methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one is sourced from PubChem (CID 167379612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).