[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C24H30F2N4O3S — CID 59312387

IUPAC[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1cc(F)cc(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H30F2N4O3S/c1-27(15-18-12-20(25)14-21(26)13-18)23-17-29(16-22(23)19-6-4-3-5-7-19)24(31)28-8-10-30(11-9-28)34(2,32)33/h3-7,12-14,22-23H,8-11,15-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyLICINZROPVHXIY-PKTZIBPZSA-N
MW492.59 g/mol
LogP2.56
Rot. Bonds5

About [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59312387) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59312387
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC Name[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCN(Cc1cc(F)cc(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H30F2N4O3S/c1-27(15-18-12-20(25)14-21(26)13-18)23-17-29(16-22(23)19-6-4-3-5-7-19)24(31)28-8-10-30(11-9-28)34(2,32)33/h3-7,12-14,22-23H,8-11,15-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyLICINZROPVHXIY-PKTZIBPZSA-N
XLogP2.56
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenylpyrrolidine-1-carboxamide
CID 6102825
(S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44568231
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,3-dimethylurea
CID 73265457
1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 71449677
((3R,4S)-3-((3,5-bis(trifluoromethyl)benzyl)(methyl)amino)-4-phenylpyrrolidin-1-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 52949416
2-[(4-Fluorophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360646
4-(4-Benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360645
[(3R,4S)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropyl]-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52943091
[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52946937
N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 52946945
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide
CID 52947953
4-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 53098498

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59312387) is [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1cc(F)cc(F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is LICINZROPVHXIY-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c1-27(15-18-12-20(25)14-21(26)13-18)23-17-29(16-22(23)19-6-4-3-5-7-19)24(31)28-8-10-30(11-9-28)34(2,32)33/h3-7,12-14,22-23H,8-11,15-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 492.59 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[(3,5-difluorophenyl)methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).