N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide

C22H19F3N4O2 — CID 11418938

IUPACN-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cncn1CN1CC(c2cc(F)c(F)c(F)c2)CC1=O)c1ccccc1
InChIInChI=1S/C22H19F3N4O2/c23-18-6-15(7-19(24)21(18)25)16-8-20(30)28(11-16)13-29-12-26-9-17(29)10-27-22(31)14-4-2-1-3-5-14/h1-7,9,12,16H,8,10-11,13H2,(H,27,31)
InChIKeyYDGYWBNOIIXKPO-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.20
Rot. Bonds6

About N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide

N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 11418938) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide
PubChem CID11418938
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC NameN-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cncn1CN1CC(c2cc(F)c(F)c(F)c2)CC1=O)c1ccccc1
InChIInChI=1S/C22H19F3N4O2/c23-18-6-15(7-19(24)21(18)25)16-8-20(30)28(11-16)13-29-12-26-9-17(29)10-27-22(31)14-4-2-1-3-5-14/h1-7,9,12,16H,8,10-11,13H2,(H,27,31)
InChIKeyYDGYWBNOIIXKPO-UHFFFAOYSA-N
XLogP3.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide?
The IUPAC name of N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide (CID 11418938) is N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide is O=C(NCc1cncn1CN1CC(c2cc(F)c(F)c(F)c2)CC1=O)c1ccccc1.
What is the InChIKey of N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide?
The InChIKey is YDGYWBNOIIXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-18-6-15(7-19(24)21(18)25)16-8-20(30)28(11-16)13-29-12-26-9-17(29)10-27-22(31)14-4-2-1-3-5-14/h1-7,9,12,16H,8,10-11,13H2,(H,27,31).
What are the key properties of N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide?
N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 428.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 11418938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).