1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C17H18F2N4O2 — CID 129445862

IUPAC1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(Nc1ccc(-c2nccn2C(F)F)cc1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C17H18F2N4O2/c18-16(19)23-8-7-20-15(23)10-1-3-11(4-2-10)21-17(24)22-13-9-12-5-6-14(13)25-12/h1-4,7-8,12-14,16H,5-6,9H2,(H2,21,22,24)/t12-,13+,14-/m1/s1
InChIKeyDFBVPJYNIFQJCH-HZSPNIEDSA-N
MW348.35 g/mol
LogP3.39
Rot. Bonds4

About 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129445862) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129445862
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESO=C(Nc1ccc(-c2nccn2C(F)F)cc1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C17H18F2N4O2/c18-16(19)23-8-7-20-15(23)10-1-3-11(4-2-10)21-17(24)22-13-9-12-5-6-14(13)25-12/h1-4,7-8,12-14,16H,5-6,9H2,(H2,21,22,24)/t12-,13+,14-/m1/s1
InChIKeyDFBVPJYNIFQJCH-HZSPNIEDSA-N
XLogP3.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129445862) is 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is O=C(Nc1ccc(-c2nccn2C(F)F)cc1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is DFBVPJYNIFQJCH-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c18-16(19)23-8-7-20-15(23)10-1-3-11(4-2-10)21-17(24)22-13-9-12-5-6-14(13)25-12/h1-4,7-8,12-14,16H,5-6,9H2,(H2,21,22,24)/t12-,13+,14-/m1/s1.
What are the key properties of 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 348.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(difluoromethyl)imidazol-2-yl]phenyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129445862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).