4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one

C30H34Cl2F4N4O3 — CID 46209076

IUPAC4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCC(N3CCOCC3=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2F4N4O3/c1-37(14-19-2-4-23(26(33)12-19)30(34,35)36)27-16-39(15-22(27)20-3-5-24(31)25(32)13-20)28(41)17-38-8-6-21(7-9-38)40-10-11-43-18-29(40)42/h2-5,12-13,21-22,27H,6-11,14-18H2,1H3/t22-,27+/m1/s1
InChIKeyYJBQXTXTELTNHP-AMGIVPHBSA-N
MW645.53 g/mol
LogP4.90
Rot. Bonds7

About 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one

4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one (PubChem CID 46209076) has the molecular formula C30H34Cl2F4N4O3 and a molecular weight of 645.53 g/mol. Its IUPAC name is 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one
PubChem CID46209076
Molecular FormulaC30H34Cl2F4N4O3
Molecular Weight645.53 g/mol
Exact Mass644.19
IUPAC Name4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCC(N3CCOCC3=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2F4N4O3/c1-37(14-19-2-4-23(26(33)12-19)30(34,35)36)27-16-39(15-22(27)20-3-5-24(31)25(32)13-20)28(41)17-38-8-6-21(7-9-38)40-10-11-43-18-29(40)42/h2-5,12-13,21-22,27H,6-11,14-18H2,1H3/t22-,27+/m1/s1
InChIKeyYJBQXTXTELTNHP-AMGIVPHBSA-N
XLogP4.90
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one 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-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 46207476
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 46207477
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 46207478
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propylamino]ethanone
CID 46207482
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 46207483
3-[[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 46207485
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 46207978
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(4-methylpiperazin-1-yl)pentan-1-one
CID 46207979
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 46208111
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(3,5-dimethylpiperazin-1-yl)ethanone
CID 46208112
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 46208113
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 46208114

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one?
The IUPAC name of 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one (CID 46209076) is 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one.
What is the SMILES notation for 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one?
The canonical SMILES for 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCC(N3CCOCC3=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one?
The InChIKey is YJBQXTXTELTNHP-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H34Cl2F4N4O3/c1-37(14-19-2-4-23(26(33)12-19)30(34,35)36)27-16-39(15-22(27)20-3-5-24(31)25(32)13-20)28(41)17-38-8-6-21(7-9-38)40-10-11-43-18-29(40)42/h2-5,12-13,21-22,27H,6-11,14-18H2,1H3/t22-,27+/m1/s1.
What are the key properties of 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one?
4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one has a molecular weight of 645.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]morpholin-3-one is sourced from PubChem (CID 46209076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).