[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C29H31ClFN3O3S — CID 59666152

IUPAC[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(F)c(Cl)c4)C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClFN3O3S/c1-20-8-9-21(2)28(16-20)32-12-14-33(15-13-32)29(35)25-19-34(18-24(25)22-6-4-3-5-7-22)38(36,37)23-10-11-27(31)26(30)17-23/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeySFVVYYKSSPNFCD-LOSJGSFVSA-N
MW556.10 g/mol
LogP4.85
Rot. Bonds5

About [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 59666152) has the molecular formula C29H31ClFN3O3S and a molecular weight of 556.10 g/mol. Its IUPAC name is [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID59666152
Molecular FormulaC29H31ClFN3O3S
Molecular Weight556.10 g/mol
Exact Mass555.18
IUPAC Name[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(F)c(Cl)c4)C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClFN3O3S/c1-20-8-9-21(2)28(16-20)32-12-14-33(15-13-32)29(35)25-19-34(18-24(25)22-6-4-3-5-7-22)38(36,37)23-10-11-27(31)26(30)17-23/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3/t24-,25+/m0/s1
InChIKeySFVVYYKSSPNFCD-LOSJGSFVSA-N
XLogP4.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.10
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
[4-(4-chlorophenyl)sulfonyl-1-phenylpiperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185336
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 143257584
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701
[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 143257582
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25187576
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 59666152) is [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4ccc(F)c(Cl)c4)C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is SFVVYYKSSPNFCD-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H31ClFN3O3S/c1-20-8-9-21(2)28(16-20)32-12-14-33(15-13-32)29(35)25-19-34(18-24(25)22-6-4-3-5-7-22)38(36,37)23-10-11-27(31)26(30)17-23/h3-11,16-17,24-25H,12-15,18-19H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 556.10 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59666152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).