[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone

C21H15F6N3O2 — CID 126602272

IUPAC[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1cnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc2C(F)(F)F)o1
InChIInChI=1S/C21H15F6N3O2/c22-17-6-12(19(31)30-9-20(23,24)10-30)2-3-14(17)11-1-4-15(16(5-11)21(25,26)27)18-29-8-13(7-28)32-18/h1-6,8H,7,9-10,28H2
InChIKeyBMNOZSPWCUVUJB-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.72
Rot. Bonds4

About [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone

[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 126602272) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID126602272
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNCc1cnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc2C(F)(F)F)o1
InChIInChI=1S/C21H15F6N3O2/c22-17-6-12(19(31)30-9-20(23,24)10-30)2-3-14(17)11-1-4-15(16(5-11)21(25,26)27)18-29-8-13(7-28)32-18/h1-6,8H,7,9-10,28H2
InChIKeyBMNOZSPWCUVUJB-UHFFFAOYSA-N
XLogP4.72
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 126602272) is [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone is NCc1cnc(-c2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3F)cc2C(F)(F)F)o1.
What is the InChIKey of [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is BMNOZSPWCUVUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c22-17-6-12(19(31)30-9-20(23,24)10-30)2-3-14(17)11-1-4-15(16(5-11)21(25,26)27)18-29-8-13(7-28)32-18/h1-6,8H,7,9-10,28H2.
What are the key properties of [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 455.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-(aminomethyl)-1,3-oxazol-2-yl]-3-(trifluoromethyl)phenyl]-3-fluorophenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 126602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).