4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

C26H18ClF3N4O3 — CID 10128632

IUPAC4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC23CCCN2C(=O)N(c2cc(Cl)nc(-c4ccc(OC(F)(F)F)cc4)c2)C3=O)cc1
InChIInChI=1S/C26H18ClF3N4O3/c27-22-13-19(12-21(32-22)18-6-8-20(9-7-18)37-26(28,29)30)34-23(35)25(10-1-11-33(25)24(34)36)14-16-2-4-17(15-31)5-3-16/h2-9,12-13H,1,10-11,14H2
InChIKeyAYKIHIPTIGXOKW-UHFFFAOYSA-N
MW526.90 g/mol
LogP5.72
Rot. Bonds5

About 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile

4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (PubChem CID 10128632) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
PubChem CID10128632
Molecular FormulaC26H18ClF3N4O3
Molecular Weight526.90 g/mol
Exact Mass526.10
IUPAC Name4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC23CCCN2C(=O)N(c2cc(Cl)nc(-c4ccc(OC(F)(F)F)cc4)c2)C3=O)cc1
InChIInChI=1S/C26H18ClF3N4O3/c27-22-13-19(12-21(32-22)18-6-8-20(9-7-18)37-26(28,29)30)34-23(35)25(10-1-11-33(25)24(34)36)14-16-2-4-17(15-31)5-3-16/h2-9,12-13H,1,10-11,14H2
InChIKeyAYKIHIPTIGXOKW-UHFFFAOYSA-N
XLogP5.72
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile (CID 10128632) is 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is N#Cc1ccc(CC23CCCN2C(=O)N(c2cc(Cl)nc(-c4ccc(OC(F)(F)F)cc4)c2)C3=O)cc1.
What is the InChIKey of 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
The InChIKey is AYKIHIPTIGXOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c27-22-13-19(12-21(32-22)18-6-8-20(9-7-18)37-26(28,29)30)34-23(35)25(10-1-11-33(25)24(34)36)14-16-2-4-17(15-31)5-3-16/h2-9,12-13H,1,10-11,14H2.
What are the key properties of 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile?
4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile has a molecular weight of 526.90 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-chloro-6-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile is sourced from PubChem (CID 10128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).