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

C25H27Cl2F4N3O2 — CID 46207477

IUPAC1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl2F4N3O2/c1-32(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-34(24(35)15-33-6-8-36-9-7-33)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23H,6-9,12-15H2,1H3/t18-,23+/m1/s1
InChIKeyHXKXCIMUMVFHPU-JPYJTQIMSA-N
MW548.41 g/mol
LogP4.91
Rot. Bonds6

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

1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 46207477) has the molecular formula C25H27Cl2F4N3O2 and a molecular weight of 548.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID46207477
Molecular FormulaC25H27Cl2F4N3O2
Molecular Weight548.41 g/mol
Exact Mass547.14
IUPAC Name1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCOCC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl2F4N3O2/c1-32(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-34(24(35)15-33-6-8-36-9-7-33)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23H,6-9,12-15H2,1H3/t18-,23+/m1/s1
InChIKeyHXKXCIMUMVFHPU-JPYJTQIMSA-N
XLogP4.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone (CID 46207477) is 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@H]1CN(C(=O)CN2CCOCC2)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]-2-morpholin-4-ylethanone?
The InChIKey is HXKXCIMUMVFHPU-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H27Cl2F4N3O2/c1-32(12-16-2-4-19(22(28)10-16)25(29,30)31)23-14-34(24(35)15-33-6-8-36-9-7-33)13-18(23)17-3-5-20(26)21(27)11-17/h2-5,10-11,18,23H,6-9,12-15H2,1H3/t18-,23+/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]-2-morpholin-4-ylethanone?
1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 548.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 46207477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).