[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C28H26Cl2F4N2O3 — CID 59394860

IUPAC[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1OC
InChIInChI=1S/C28H26Cl2F4N2O3/c1-35(13-16-4-7-20(23(31)10-16)28(32,33)34)24-15-36(14-19(24)17-5-8-21(29)22(30)11-17)27(37)18-6-9-25(38-2)26(12-18)39-3/h4-12,19,24H,13-15H2,1-3H3/t19-,24+/m1/s1
InChIKeyULGHSKDMKXRAOT-DVECYGJZSA-N
MW585.43 g/mol
LogP6.91
Rot. Bonds7

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

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 59394860) has the molecular formula C28H26Cl2F4N2O3 and a molecular weight of 585.43 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID59394860
Molecular FormulaC28H26Cl2F4N2O3
Molecular Weight585.43 g/mol
Exact Mass584.13
IUPAC Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1OC
InChIInChI=1S/C28H26Cl2F4N2O3/c1-35(13-16-4-7-20(23(31)10-16)28(32,33)34)24-15-36(14-19(24)17-5-8-21(29)22(30)11-17)27(37)18-6-9-25(38-2)26(12-18)39-3/h4-12,19,24H,13-15H2,1-3H3/t19-,24+/m1/s1
InChIKeyULGHSKDMKXRAOT-DVECYGJZSA-N
XLogP6.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.43
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 45280738
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 87313937
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87314139
1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 143971883
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
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]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 87313863

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 59394860) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)cc1OC.
What is the InChIKey of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ULGHSKDMKXRAOT-DVECYGJZSA-N. The full InChI is InChI=1S/C28H26Cl2F4N2O3/c1-35(13-16-4-7-20(23(31)10-16)28(32,33)34)24-15-36(14-19(24)17-5-8-21(29)22(30)11-17)27(37)18-6-9-25(38-2)26(12-18)39-3/h4-12,19,24H,13-15H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 585.43 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 59394860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).