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

C30H34F2N4O2 — CID 67548030

IUPAC[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34F2N4O2/c1-38-27-11-9-26(10-12-27)34-13-15-35(16-14-34)30(37)29-18-25(21-36(29)20-22-5-3-2-4-6-22)33-19-23-7-8-24(31)17-28(23)32/h2-12,17,25,29,33H,13-16,18-21H2,1H3/t25-,29-/m0/s1
InChIKeyAVOHKUSFSKCUGG-SVEHJYQDSA-N
MW520.62 g/mol
LogP4.05
Rot. Bonds8

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

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 67548030) has the molecular formula C30H34F2N4O2 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID67548030
Molecular FormulaC30H34F2N4O2
Molecular Weight520.62 g/mol
Exact Mass520.26
IUPAC Name[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34F2N4O2/c1-38-27-11-9-26(10-12-27)34-13-15-35(16-14-34)30(37)29-18-25(21-36(29)20-22-5-3-2-4-6-22)33-19-23-7-8-24(31)17-28(23)32/h2-12,17,25,29,33H,13-16,18-21H2,1H3/t25-,29-/m0/s1
InChIKeyAVOHKUSFSKCUGG-SVEHJYQDSA-N
XLogP4.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 67548837
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,4R)-4-[(2,4-difluorophenyl)methylamino]-1-(naphthalen-2-ylmethyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 118758712
[(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,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 68725622
2-[4-[(2S,4S)-1-benzyl-4-[(2-chlorophenyl)methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 67547258

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 67548030) is [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)cc1.
What is the InChIKey of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is AVOHKUSFSKCUGG-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H34F2N4O2/c1-38-27-11-9-26(10-12-27)34-13-15-35(16-14-34)30(37)29-18-25(21-36(29)20-22-5-3-2-4-6-22)33-19-23-7-8-24(31)17-28(23)32/h2-12,17,25,29,33H,13-16,18-21H2,1H3/t25-,29-/m0/s1.
What are the key properties of [(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 520.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67548030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).