[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C24H20Cl2F4N4O — CID 87314249

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2cnccn2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl2F4N4O/c1-33(11-14-2-4-17(20(27)8-14)24(28,29)30)22-13-34(23(35)21-10-31-6-7-32-21)12-16(22)15-3-5-18(25)19(26)9-15/h2-10,16,22H,11-13H2,1H3/t16-,22-/m1/s1
InChIKeyUVFKGIJQXIFKCN-OPAMFIHVSA-N
MW527.35 g/mol
LogP5.68
Rot. Bonds5

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

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 87314249) has the molecular formula C24H20Cl2F4N4O and a molecular weight of 527.35 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID87314249
Molecular FormulaC24H20Cl2F4N4O
Molecular Weight527.35 g/mol
Exact Mass526.10
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2cnccn2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl2F4N4O/c1-33(11-14-2-4-17(20(27)8-14)24(28,29)30)22-13-34(23(35)21-10-31-6-7-32-21)12-16(22)15-3-5-18(25)19(26)9-15/h2-10,16,22H,11-13H2,1H3/t16-,22-/m1/s1
InChIKeyUVFKGIJQXIFKCN-OPAMFIHVSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.35
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxypyrazin-2-yl)methanone
CID 143971870
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 143971883
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87314139

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 87314249) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)[C@@H]1CN(C(=O)c2cnccn2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is UVFKGIJQXIFKCN-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H20Cl2F4N4O/c1-33(11-14-2-4-17(20(27)8-14)24(28,29)30)22-13-34(23(35)21-10-31-6-7-32-21)12-16(22)15-3-5-18(25)19(26)9-15/h2-10,16,22H,11-13H2,1H3/t16-,22-/m1/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 527.35 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 87314249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).