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

C27H34ClFN4O4S — CID 59840097

IUPAC2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cccc(Cl)c1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H34ClFN4O4S/c1-27(2,20-6-5-7-21(28)16-20)25(34)30(3)24-18-32(17-23(24)19-8-10-22(29)11-9-19)26(35)31-12-14-33(15-13-31)38(4,36)37/h5-11,16,23-24H,12-15,17-18H2,1-4H3/t23-,24+/m0/s1
InChIKeyJWMRMKKIZCTIBF-BJKOFHAPSA-N
MW565.11 g/mol
LogP3.38
Rot. Bonds5

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

2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 59840097) has the molecular formula C27H34ClFN4O4S and a molecular weight of 565.11 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID59840097
Molecular FormulaC27H34ClFN4O4S
Molecular Weight565.11 g/mol
Exact Mass564.20
IUPAC Name2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cccc(Cl)c1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H34ClFN4O4S/c1-27(2,20-6-5-7-21(28)16-20)25(34)30(3)24-18-32(17-23(24)19-8-10-22(29)11-9-19)26(35)31-12-14-33(15-13-31)38(4,36)37/h5-11,16,23-24H,12-15,17-18H2,1-4H3/t23-,24+/m0/s1
InChIKeyJWMRMKKIZCTIBF-BJKOFHAPSA-N
XLogP3.38
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.11
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 59840097) is 2-(3-chlorophenyl)-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-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cccc(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-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is JWMRMKKIZCTIBF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H34ClFN4O4S/c1-27(2,20-6-5-7-21(28)16-20)25(34)30(3)24-18-32(17-23(24)19-8-10-22(29)11-9-19)26(35)31-12-14-33(15-13-31)38(4,36)37/h5-11,16,23-24H,12-15,17-18H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 565.11 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 59840097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).