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

C31H36F2N4O2 — CID 68725622

IUPAC[(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)[C@]3(Cc4ccccc4)C[C@H](NCc4ccc(F)cc4F)CN3)CC2)cc1
InChIInChI=1S/C31H36F2N4O2/c1-2-39-28-12-10-27(11-13-28)36-14-16-37(17-15-36)30(38)31(19-23-6-4-3-5-7-23)20-26(22-35-31)34-21-24-8-9-25(32)18-29(24)33/h3-13,18,26,34-35H,2,14-17,19-22H2,1H3/t26-,31-/m0/s1
InChIKeyXCBQDTXHXVSWST-HVNZXBJASA-N
MW534.65 g/mol
LogP4.15
Rot. Bonds9

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

[(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 68725622) has the molecular formula C31H36F2N4O2 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID68725622
Molecular FormulaC31H36F2N4O2
Molecular Weight534.65 g/mol
Exact Mass534.28
IUPAC Name[(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)[C@]3(Cc4ccccc4)C[C@H](NCc4ccc(F)cc4F)CN3)CC2)cc1
InChIInChI=1S/C31H36F2N4O2/c1-2-39-28-12-10-27(11-13-28)36-14-16-37(17-15-36)30(38)31(19-23-6-4-3-5-7-23)20-26(22-35-31)34-21-24-8-9-25(32)18-29(24)33/h3-13,18,26,34-35H,2,14-17,19-22H2,1H3/t26-,31-/m0/s1
InChIKeyXCBQDTXHXVSWST-HVNZXBJASA-N
XLogP4.15
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (CID 68725622) is [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccc(N2CCN(C(=O)[C@]3(Cc4ccccc4)C[C@H](NCc4ccc(F)cc4F)CN3)CC2)cc1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XCBQDTXHXVSWST-HVNZXBJASA-N. The full InChI is InChI=1S/C31H36F2N4O2/c1-2-39-28-12-10-27(11-13-28)36-14-16-37(17-15-36)30(38)31(19-23-6-4-3-5-7-23)20-26(22-35-31)34-21-24-8-9-25(32)18-29(24)33/h3-13,18,26,34-35H,2,14-17,19-22H2,1H3/t26-,31-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
[(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 534.65 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[(2,4-difluorophenyl)methylamino]pyrrolidin-2-yl]-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 68725622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).