[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C24H29Cl2FN4O3S — CID 46207604

IUPAC[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(Cl)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl2FN4O3S/c1-28(14-17-3-8-21(26)22(27)13-17)23-16-30(15-20(23)18-4-6-19(25)7-5-18)24(32)29-9-11-31(12-10-29)35(2,33)34/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyFLDBTJNWJBRWEZ-OFNKIYASSA-N
MW543.49 g/mol
LogP3.73
Rot. Bonds5

About [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46207604) has the molecular formula C24H29Cl2FN4O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46207604
Molecular FormulaC24H29Cl2FN4O3S
Molecular Weight543.49 g/mol
Exact Mass542.13
IUPAC Name[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1ccc(Cl)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl2FN4O3S/c1-28(14-17-3-8-21(26)22(27)13-17)23-16-30(15-20(23)18-4-6-19(25)7-5-18)24(32)29-9-11-31(12-10-29)35(2,33)34/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyFLDBTJNWJBRWEZ-OFNKIYASSA-N
XLogP3.73
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

((3R,4S)-3-((3,5-bis(trifluoromethyl)benzyl)(methyl)amino)-4-phenylpyrrolidin-1-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 52949416
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207606
1-[(3,5-Dichlorophenyl)methyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]imidazolidin-2-one
CID 11517729
1-Benzyl-4-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23030116
4-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 45375820
[(3R,4S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207480
[(3S,4R)-3-(4-chlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207605
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207727
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 46207846
4-[[[(3R,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-2-fluorobenzonitrile
CID 46207848
[(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
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 46207850

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46207604) is [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(Cl)c(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is FLDBTJNWJBRWEZ-OFNKIYASSA-N. The full InChI is InChI=1S/C24H29Cl2FN4O3S/c1-28(14-17-3-8-21(26)22(27)13-17)23-16-30(15-20(23)18-4-6-19(25)7-5-18)24(32)29-9-11-31(12-10-29)35(2,33)34/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 543.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[(4-chloro-3-fluorophenyl)methyl-methylamino]-4-(4-chlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46207604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).