4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

C29H25ClFN5O2 — CID 10973448

IUPAC4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@@H](c3cccc(O)c3)c3cccc(Cl)c3)C2=O)cc1F
InChIInChI=1S/C29H25ClFN5O2/c30-23-5-1-3-20(12-23)28(21-4-2-6-25(37)13-21)36-10-9-27(29(36)38)34-16-24-15-33-18-35(24)17-19-7-8-22(14-32)26(31)11-19/h1-8,11-13,15,18,27-28,34,37H,9-10,16-17H2/t27-,28-/m1/s1
InChIKeyUUPNWRBUJILDOR-VSGBNLITSA-N
MW530.00 g/mol
LogP4.78
Rot. Bonds8

About 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile

4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 10973448) has the molecular formula C29H25ClFN5O2 and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
PubChem CID10973448
Molecular FormulaC29H25ClFN5O2
Molecular Weight530.00 g/mol
Exact Mass529.17
IUPAC Name4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@@H](c3cccc(O)c3)c3cccc(Cl)c3)C2=O)cc1F
InChIInChI=1S/C29H25ClFN5O2/c30-23-5-1-3-20(12-23)28(21-4-2-6-25(37)13-21)36-10-9-27(29(36)38)34-16-24-15-33-18-35(24)17-19-7-8-22(14-32)26(31)11-19/h1-8,11-13,15,18,27-28,34,37H,9-10,16-17H2/t27-,28-/m1/s1
InChIKeyUUPNWRBUJILDOR-VSGBNLITSA-N
XLogP4.78
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile (CID 10973448) is 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN([C@@H](c3cccc(O)c3)c3cccc(Cl)c3)C2=O)cc1F.
What is the InChIKey of 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is UUPNWRBUJILDOR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H25ClFN5O2/c30-23-5-1-3-20(12-23)28(21-4-2-6-25(37)13-21)36-10-9-27(29(36)38)34-16-24-15-33-18-35(24)17-19-7-8-22(14-32)26(31)11-19/h1-8,11-13,15,18,27-28,34,37H,9-10,16-17H2/t27-,28-/m1/s1.
What are the key properties of 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile?
4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 530.00 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-[(S)-(3-chlorophenyl)-(3-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 10973448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).