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

C25H31Cl2FN4O3S — CID 46207846

IUPAC[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(CN(C)[C@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1F
InChIInChI=1S/C25H31Cl2FN4O3S/c1-17-12-18(4-7-23(17)28)14-29(2)24-16-31(15-20(24)19-5-6-21(26)22(27)13-19)25(33)30-8-10-32(11-9-30)36(3,34)35/h4-7,12-13,20,24H,8-11,14-16H2,1-3H3/t20-,24+/m1/s1
InChIKeyYAMBZQOGRYXVNU-YKSBVNFPSA-N
MW557.52 g/mol
LogP4.04
Rot. Bonds5

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

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46207846) has the molecular formula C25H31Cl2FN4O3S and a molecular weight of 557.52 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46207846
Molecular FormulaC25H31Cl2FN4O3S
Molecular Weight557.52 g/mol
Exact Mass556.15
IUPAC Name[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(CN(C)[C@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1F
InChIInChI=1S/C25H31Cl2FN4O3S/c1-17-12-18(4-7-23(17)28)14-29(2)24-16-31(15-20(24)19-5-6-21(26)22(27)13-19)25(33)30-8-10-32(11-9-30)36(3,34)35/h4-7,12-13,20,24H,8-11,14-16H2,1-3H3/t20-,24+/m1/s1
InChIKeyYAMBZQOGRYXVNU-YKSBVNFPSA-N
XLogP4.04
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46207846) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(CN(C)[C@H]2CN(C(=O)N3CCN(S(C)(=O)=O)CC3)C[C@@H]2c2ccc(Cl)c(Cl)c2)ccc1F.
What is the InChIKey of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YAMBZQOGRYXVNU-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O3S/c1-17-12-18(4-7-23(17)28)14-29(2)24-16-31(15-20(24)19-5-6-21(26)22(27)13-19)25(33)30-8-10-32(11-9-30)36(3,34)35/h4-7,12-13,20,24H,8-11,14-16H2,1-3H3/t20-,24+/m1/s1.
What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 557.52 g/mol, XLogP of 4.04, 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-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).