1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one

C28H34ClF4N3O2 — CID 46209294

IUPAC1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H34ClF4N3O2/c1-34(17-20-8-9-24(25(30)15-20)28(31,32)33)26-19-36(18-23(26)21-5-4-6-22(29)16-21)27(37)7-2-3-10-35-11-13-38-14-12-35/h4-6,8-9,15-16,23,26H,2-3,7,10-14,17-19H2,1H3/t23-,26+/m1/s1
InChIKeyWFPYCQHBKXMRES-BVAGGSTKSA-N
MW556.04 g/mol
LogP5.43
Rot. Bonds9

About 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one

1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one (PubChem CID 46209294) has the molecular formula C28H34ClF4N3O2 and a molecular weight of 556.04 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
PubChem CID46209294
Molecular FormulaC28H34ClF4N3O2
Molecular Weight556.04 g/mol
Exact Mass555.23
IUPAC Name1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H34ClF4N3O2/c1-34(17-20-8-9-24(25(30)15-20)28(31,32)33)26-19-36(18-23(26)21-5-4-6-22(29)16-21)27(37)7-2-3-10-35-11-13-38-14-12-35/h4-6,8-9,15-16,23,26H,2-3,7,10-14,17-19H2,1H3/t23-,26+/m1/s1
InChIKeyWFPYCQHBKXMRES-BVAGGSTKSA-N
XLogP5.43
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one (CID 46209294) is 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?
The InChIKey is WFPYCQHBKXMRES-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H34ClF4N3O2/c1-34(17-20-8-9-24(25(30)15-20)28(31,32)33)26-19-36(18-23(26)21-5-4-6-22(29)16-21)27(37)7-2-3-10-35-11-13-38-14-12-35/h4-6,8-9,15-16,23,26H,2-3,7,10-14,17-19H2,1H3/t23-,26+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?
1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 556.04 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 46209294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).