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

C26H30Cl2F4N4O3S — CID 46207849

IUPAC[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H30Cl2F4N4O3S/c1-16-12-34(8-9-36(16)40(3,38)39)25(37)35-14-19(18-5-7-21(27)22(28)11-18)24(15-35)33(2)13-17-4-6-20(23(29)10-17)26(30,31)32/h4-7,10-11,16,19,24H,8-9,12-15H2,1-3H3/t16-,19+,24-/m0/s1
InChIKeyDLVBEJOEVSTXQW-WVCKHHOPSA-N
MW625.52 g/mol
LogP5.14
Rot. Bonds5

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

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (PubChem CID 46207849) has the molecular formula C26H30Cl2F4N4O3S and a molecular weight of 625.52 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
PubChem CID46207849
Molecular FormulaC26H30Cl2F4N4O3S
Molecular Weight625.52 g/mol
Exact Mass624.14
IUPAC Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CCN1S(C)(=O)=O
InChIInChI=1S/C26H30Cl2F4N4O3S/c1-16-12-34(8-9-36(16)40(3,38)39)25(37)35-14-19(18-5-7-21(27)22(28)11-18)24(15-35)33(2)13-17-4-6-20(23(29)10-17)26(30,31)32/h4-7,10-11,16,19,24H,8-9,12-15H2,1-3H3/t16-,19+,24-/m0/s1
InChIKeyDLVBEJOEVSTXQW-WVCKHHOPSA-N
XLogP5.14
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone (CID 46207849) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CCN1S(C)(=O)=O.
What is the InChIKey of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
The InChIKey is DLVBEJOEVSTXQW-WVCKHHOPSA-N. The full InChI is InChI=1S/C26H30Cl2F4N4O3S/c1-16-12-34(8-9-36(16)40(3,38)39)25(37)35-14-19(18-5-7-21(27)22(28)11-18)24(15-35)33(2)13-17-4-6-20(23(29)10-17)26(30,31)32/h4-7,10-11,16,19,24H,8-9,12-15H2,1-3H3/t16-,19+,24-/m0/s1.
What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone?
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone has a molecular weight of 625.52 g/mol, XLogP of 5.14, 5 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]-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 46207849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).