(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C17H17ClF2N2O2 — CID 155325799

IUPAC(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cnc(Cl)c1C(=O)OCC1CC(F)(F)C1
InChIInChI=1S/C17H17ClF2N2O2/c1-11(13-5-3-2-4-6-13)22-10-21-15(18)14(22)16(23)24-9-12-7-17(19,20)8-12/h2-6,10-12H,7-9H2,1H3/t11-/m1/s1
InChIKeyVSIKKNPFDJRMOA-LLVKDONJSA-N
MW354.78 g/mol
LogP4.35
Rot. Bonds5

About (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325799) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325799
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC[C@H](c1ccccc1)n1cnc(Cl)c1C(=O)OCC1CC(F)(F)C1
InChIInChI=1S/C17H17ClF2N2O2/c1-11(13-5-3-2-4-6-13)22-10-21-15(18)14(22)16(23)24-9-12-7-17(19,20)8-12/h2-6,10-12H,7-9H2,1H3/t11-/m1/s1
InChIKeyVSIKKNPFDJRMOA-LLVKDONJSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325799) is (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C[C@H](c1ccccc1)n1cnc(Cl)c1C(=O)OCC1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is VSIKKNPFDJRMOA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-11(13-5-3-2-4-6-13)22-10-21-15(18)14(22)16(23)24-9-12-7-17(19,20)8-12/h2-6,10-12H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 354.78 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).