3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one

C24H23F3N4O3 — CID 58486027

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C24H23F3N4O3/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3
InChIKeySCAANFRCEDPCKK-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.45
Rot. Bonds8

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one (PubChem CID 58486027) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
PubChem CID58486027
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(C(F)(F)F)cc43)c2)nc1
InChIInChI=1S/C24H23F3N4O3/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3
InChIKeySCAANFRCEDPCKK-UHFFFAOYSA-N
XLogP4.45
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one (CID 58486027) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc(C(F)(F)F)cc43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The InChIKey is SCAANFRCEDPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-30(2)9-4-10-33-19-13-28-22(29-14-19)17-6-3-5-16(11-17)15-31-20-12-18(24(25,26)27)7-8-21(20)34-23(31)32/h3,5-8,11-14H,4,9-10,15H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one has a molecular weight of 472.47 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 58486027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).