1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide

C17H20F2N4O — CID 166299186

IUPAC1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C3(N)CC(C(F)F)C3)cc2)c1C
InChIInChI=1S/C17H20F2N4O/c1-10-11(2)23(9-21-10)14-5-3-13(4-6-14)22-16(24)17(20)7-12(8-17)15(18)19/h3-6,9,12,15H,7-8,20H2,1-2H3,(H,22,24)
InChIKeyUTUCENAFSSIJBT-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.80
Rot. Bonds4

About 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide

1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide (PubChem CID 166299186) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide
PubChem CID166299186
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide
SMILESCc1ncn(-c2ccc(NC(=O)C3(N)CC(C(F)F)C3)cc2)c1C
InChIInChI=1S/C17H20F2N4O/c1-10-11(2)23(9-21-10)14-5-3-13(4-6-14)22-16(24)17(20)7-12(8-17)15(18)19/h3-6,9,12,15H,7-8,20H2,1-2H3,(H,22,24)
InChIKeyUTUCENAFSSIJBT-UHFFFAOYSA-N
XLogP2.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide (CID 166299186) is 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide is Cc1ncn(-c2ccc(NC(=O)C3(N)CC(C(F)F)C3)cc2)c1C.
What is the InChIKey of 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is UTUCENAFSSIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-10-11(2)23(9-21-10)14-5-3-13(4-6-14)22-16(24)17(20)7-12(8-17)15(18)19/h3-6,9,12,15H,7-8,20H2,1-2H3,(H,22,24).
What are the key properties of 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide?
1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 166299186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).