[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone

C31H36F2N4O3 — CID 67548837

IUPAC[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H36F2N4O3/c1-39-27-16-26(17-28(18-27)40-2)35-10-12-36(13-11-35)31(38)30-15-25(21-37(30)20-22-6-4-3-5-7-22)34-19-23-8-9-24(32)14-29(23)33/h3-9,14,16-18,25,30,34H,10-13,15,19-21H2,1-2H3/t25-,30-/m0/s1
InChIKeyUFDIBURAKNQUTL-QCDSWUKFSA-N
MW550.65 g/mol
LogP4.06
Rot. Bonds9

About [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 67548837) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
PubChem CID67548837
Molecular FormulaC31H36F2N4O3
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Name[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H36F2N4O3/c1-39-27-16-26(17-28(18-27)40-2)35-10-12-36(13-11-35)31(38)30-15-25(21-37(30)20-22-6-4-3-5-7-22)34-19-23-8-9-24(32)14-29(23)33/h3-9,14,16-18,25,30,34H,10-13,15,19-21H2,1-2H3/t25-,30-/m0/s1
InChIKeyUFDIBURAKNQUTL-QCDSWUKFSA-N
XLogP4.06
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67548030
4-[4-[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzaldehyde
CID 142702502
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methanone
CID 67547787
[1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 68722071
[(2S,4R)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 45243305
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
[(2S,4R)-1-benzyl-4-[(4-methoxy-2,3-dimethylphenyl)methylamino]pyrrolidin-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 45205381
[1-[(2-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 141221708
[(2S,4S)-1-benzyl-4-[(3-fluorophenyl)methylamino]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 118755838
(2S,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258
[1-[(3-chlorophenyl)methyl]-4-[(2,4-difluorophenyl)methyl-methylamino]pyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 68724360

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone (CID 67548837) is [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone is COc1cc(OC)cc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)c1.
What is the InChIKey of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is UFDIBURAKNQUTL-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-39-27-16-26(17-28(18-27)40-2)35-10-12-36(13-11-35)31(38)30-15-25(21-37(30)20-22-6-4-3-5-7-22)34-19-23-8-9-24(32)14-29(23)33/h3-9,14,16-18,25,30,34H,10-13,15,19-21H2,1-2H3/t25-,30-/m0/s1.
What are the key properties of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone?
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 550.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67548837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).