4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile

C25H28Cl2FN5O3S — CID 46207848

IUPAC4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2FN5O3S/c1-30(14-17-3-4-19(13-29)23(28)11-17)24-16-32(15-20(24)18-5-6-21(26)22(27)12-18)25(34)31-7-9-33(10-8-31)37(2,35)36/h3-6,11-12,20,24H,7-10,14-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyDXGPEQKNCVRBTE-YKSBVNFPSA-N
MW568.50 g/mol
LogP3.60
Rot. Bonds5

About 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile

4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile (PubChem CID 46207848) has the molecular formula C25H28Cl2FN5O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile
PubChem CID46207848
Molecular FormulaC25H28Cl2FN5O3S
Molecular Weight568.50 g/mol
Exact Mass567.13
IUPAC Name4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2FN5O3S/c1-30(14-17-3-4-19(13-29)23(28)11-17)24-16-32(15-20(24)18-5-6-21(26)22(27)12-18)25(34)31-7-9-33(10-8-31)37(2,35)36/h3-6,11-12,20,24H,7-10,14-16H2,1-2H3/t20-,24+/m1/s1
InChIKeyDXGPEQKNCVRBTE-YKSBVNFPSA-N
XLogP3.60
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile (CID 46207848) is 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile is CN(Cc1ccc(C#N)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is DXGPEQKNCVRBTE-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O3S/c1-30(14-17-3-4-19(13-29)23(28)11-17)24-16-32(15-20(24)18-5-6-21(26)22(27)12-18)25(34)31-7-9-33(10-8-31)37(2,35)36/h3-6,11-12,20,24H,7-10,14-16H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile?
4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 568.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 46207848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).