1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one

About 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one (PubChem CID 46209295) has the molecular formula C27H28Cl2F4N4O and a molecular weight of 571.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name	1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one
PubChem CID	46209295
Molecular Formula	C27H28Cl2F4N4O
Molecular Weight	571.45 g/mol
Exact Mass	570.16
IUPAC Name	1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one
SMILES	CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCc2ncc[nH]2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C27H28Cl2F4N4O/c1-36(14-17-6-8-20(23(30)12-17)27(31,32)33)24-16-37(15-19(24)18-7-9-21(28)22(29)13-18)26(38)5-3-2-4-25-34-10-11-35-25/h6-13,19,24H,2-5,14-16H2,1H3,(H,34,35)/t19-,24+/m1/s1
InChIKey	GPDWHOIXLBFMBW-DVECYGJZSA-N
XLogP	6.71
TPSA	52.23 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one?

The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one (CID 46209295) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one?

The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCc2ncc[nH]2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one?

The InChIKey is GPDWHOIXLBFMBW-DVECYGJZSA-N. The full InChI is InChI=1S/C27H28Cl2F4N4O/c1-36(14-17-6-8-20(23(30)12-17)27(31,32)33)24-16-37(15-19(24)18-7-9-21(28)22(29)13-18)26(38)5-3-2-4-25-34-10-11-35-25/h6-13,19,24H,2-5,14-16H2,1H3,(H,34,35)/t19-,24+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one?

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one has a molecular weight of 571.45 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-(1H-imidazol-2-yl)pentan-1-one is sourced from PubChem (CID 46209295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).