3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C16H12F3N3O2 — CID 136532121

IUPAC3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1nc3cc(C(F)(F)F)ccc3o1)CCC2
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)9-4-5-13-12(6-9)21-14(24-13)7-22-8-20-11-3-1-2-10(11)15(22)23/h4-6,8H,1-3,7H2
InChIKeyRFDUFXZXPHGTKN-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.94
Rot. Bonds2

About 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 136532121) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID136532121
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1nc3cc(C(F)(F)F)ccc3o1)CCC2
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)9-4-5-13-12(6-9)21-14(24-13)7-22-8-20-11-3-1-2-10(11)15(22)23/h4-6,8H,1-3,7H2
InChIKeyRFDUFXZXPHGTKN-UHFFFAOYSA-N
XLogP2.94
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 136532121) is 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1c2c(ncn1Cc1nc3cc(C(F)(F)F)ccc3o1)CCC2.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is RFDUFXZXPHGTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)9-4-5-13-12(6-9)21-14(24-13)7-22-8-20-11-3-1-2-10(11)15(22)23/h4-6,8H,1-3,7H2.
What are the key properties of 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 335.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 136532121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).