[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone

C25H22Cl2F4N4O2 — CID 143971867

IUPAC[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CC(N(C)Cc3ccc(C(F)(F)F)c(F)c3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C25H22Cl2F4N4O2/c1-34(11-14-3-5-18(21(28)7-14)25(29,30)31)22-13-35(23(36)16-9-32-24(37-2)33-10-16)12-17(22)15-4-6-19(26)20(27)8-15/h3-10,17,22H,11-13H2,1-2H3/t17-,22?/m1/s1
InChIKeyFMMHDFXLCMTBEO-PLEWWHCXSA-N
MW557.38 g/mol
LogP5.69
Rot. Bonds6

About [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone

[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone (PubChem CID 143971867) has the molecular formula C25H22Cl2F4N4O2 and a molecular weight of 557.38 g/mol. Its IUPAC name is [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
PubChem CID143971867
Molecular FormulaC25H22Cl2F4N4O2
Molecular Weight557.38 g/mol
Exact Mass556.11
IUPAC Name[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)N2CC(N(C)Cc3ccc(C(F)(F)F)c(F)c3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C25H22Cl2F4N4O2/c1-34(11-14-3-5-18(21(28)7-14)25(29,30)31)22-13-35(23(36)16-9-32-24(37-2)33-10-16)12-17(22)15-4-6-19(26)20(27)8-15/h3-10,17,22H,11-13H2,1-2H3/t17-,22?/m1/s1
InChIKeyFMMHDFXLCMTBEO-PLEWWHCXSA-N
XLogP5.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 45280689
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
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 87313937
(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-N,N-dimethylpyrrolidine-1-carboxamide
CID 59312412
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(6-methoxypyrazin-2-yl)methanone
CID 143971870
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 87314249
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 45280741

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone (CID 143971867) is [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)N2CC(N(C)Cc3ccc(C(F)(F)F)c(F)c3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cn1.
What is the InChIKey of [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
The InChIKey is FMMHDFXLCMTBEO-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H22Cl2F4N4O2/c1-34(11-14-3-5-18(21(28)7-14)25(29,30)31)22-13-35(23(36)16-9-32-24(37-2)33-10-16)12-17(22)15-4-6-19(26)20(27)8-15/h3-10,17,22H,11-13H2,1-2H3/t17-,22?/m1/s1.
What are the key properties of [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone?
[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone has a molecular weight of 557.38 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 143971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).