[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate

C35H33ClF2N8O4 — CID 163518400

IUPAC[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NOC(=O)c2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H33ClF2N8O4/c1-34(2,3)19-35(26-12-9-22(10-13-26)25-16-40-44(17-25)32(37)38)31(49)46(33(42-35)43-50-30(48)23-7-5-4-6-8-23)29(18-47)24-11-14-27(36)28(15-24)45-21-39-20-41-45/h4-17,20-21,29,32,47H,18-19H2,1-3H3,(H,42,43)/t29?,35-/m1/s1
InChIKeyDISQDDFRGKPDFR-LMZJGDDPSA-N
MW703.15 g/mol
LogP6.10
Rot. Bonds9

About [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate

[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate (PubChem CID 163518400) has the molecular formula C35H33ClF2N8O4 and a molecular weight of 703.15 g/mol. Its IUPAC name is [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate.

Molecular Properties

Compound Name[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate
PubChem CID163518400
Molecular FormulaC35H33ClF2N8O4
Molecular Weight703.15 g/mol
Exact Mass702.23
IUPAC Name[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NOC(=O)c2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H33ClF2N8O4/c1-34(2,3)19-35(26-12-9-22(10-13-26)25-16-40-44(17-25)32(37)38)31(49)46(33(42-35)43-50-30(48)23-7-5-4-6-8-23)29(18-47)24-11-14-27(36)28(15-24)45-21-39-20-41-45/h4-17,20-21,29,32,47H,18-19H2,1-3H3,(H,42,43)/t29?,35-/m1/s1
InChIKeyDISQDDFRGKPDFR-LMZJGDDPSA-N
XLogP6.10
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.15
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate?
The IUPAC name of [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate (CID 163518400) is [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate.
What is the SMILES notation for [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate?
The canonical SMILES for [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NOC(=O)c2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate?
The InChIKey is DISQDDFRGKPDFR-LMZJGDDPSA-N. The full InChI is InChI=1S/C35H33ClF2N8O4/c1-34(2,3)19-35(26-12-9-22(10-13-26)25-16-40-44(17-25)32(37)38)31(49)46(33(42-35)43-50-30(48)23-7-5-4-6-8-23)29(18-47)24-11-14-27(36)28(15-24)45-21-39-20-41-45/h4-17,20-21,29,32,47H,18-19H2,1-3H3,(H,42,43)/t29?,35-/m1/s1.
What are the key properties of [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate?
[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate has a molecular weight of 703.15 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate is sourced from PubChem (CID 163518400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).