2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C27H33Cl2FN4O4S — CID 25022313

IUPAC2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H33Cl2FN4O4S/c1-27(2,19-13-20(28)15-21(29)14-19)25(35)31(3)24-17-33(16-23(24)18-5-7-22(30)8-6-18)26(36)32-9-11-34(12-10-32)39(4,37)38/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
InChIKeyNLMCVVJKHRZPGG-BJKOFHAPSA-N
MW599.56 g/mol
LogP4.03
Rot. Bonds5

About 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 25022313) has the molecular formula C27H33Cl2FN4O4S and a molecular weight of 599.56 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID25022313
Molecular FormulaC27H33Cl2FN4O4S
Molecular Weight599.56 g/mol
Exact Mass598.16
IUPAC Name2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H33Cl2FN4O4S/c1-27(2,19-13-20(28)15-21(29)14-19)25(35)31(3)24-17-33(16-23(24)18-5-7-22(30)8-6-18)26(36)32-9-11-34(12-10-32)39(4,37)38/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1
InChIKeyNLMCVVJKHRZPGG-BJKOFHAPSA-N
XLogP4.03
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 25022313) is 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is NLMCVVJKHRZPGG-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33Cl2FN4O4S/c1-27(2,19-13-20(28)15-21(29)14-19)25(35)31(3)24-17-33(16-23(24)18-5-7-22(30)8-6-18)26(36)32-9-11-34(12-10-32)39(4,37)38/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 599.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 25022313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).