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

C27H22Cl2F4N2O3 — CID 143971883

IUPAC1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2F4N2O3/c1-34(11-15-2-5-19(22(30)8-15)27(31,32)33)23-13-35(12-18(23)16-3-6-20(28)21(29)9-16)26(36)17-4-7-24-25(10-17)38-14-37-24/h2-10,18,23H,11-14H2,1H3/t18-,23?/m1/s1
InChIKeyGCOFWAHWKFFMGY-FKSKYRLFSA-N
MW569.38 g/mol
LogP6.62
Rot. Bonds5

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

1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone (PubChem CID 143971883) has the molecular formula C27H22Cl2F4N2O3 and a molecular weight of 569.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
PubChem CID143971883
Molecular FormulaC27H22Cl2F4N2O3
Molecular Weight569.38 g/mol
Exact Mass568.09
IUPAC Name1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
SMILESCN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl2F4N2O3/c1-34(11-15-2-5-19(22(30)8-15)27(31,32)33)23-13-35(12-18(23)16-3-6-20(28)21(29)9-16)26(36)17-4-7-24-25(10-17)38-14-37-24/h2-10,18,23H,11-14H2,1H3/t18-,23?/m1/s1
InChIKeyGCOFWAHWKFFMGY-FKSKYRLFSA-N
XLogP6.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.38
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
[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
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)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 143971867
(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
[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]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 59394844

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone (CID 143971883) is 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone?
The InChIKey is GCOFWAHWKFFMGY-FKSKYRLFSA-N. The full InChI is InChI=1S/C27H22Cl2F4N2O3/c1-34(11-15-2-5-19(22(30)8-15)27(31,32)33)23-13-35(12-18(23)16-3-6-20(28)21(29)9-16)26(36)17-4-7-24-25(10-17)38-14-37-24/h2-10,18,23H,11-14H2,1H3/t18-,23?/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone has a molecular weight of 569.38 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 143971883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).