[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

C23H21F3N4O4 — CID 151912238

IUPAC[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cnc(Cc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C23H21F3N4O4/c1-14(31)33-19-13-27-20(29-21(19)30(2)3)12-15-4-8-17(9-5-15)28-22(32)16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13H,12H2,1-3H3,(H,28,32)
InChIKeySVABVYIMMFVBMP-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.21
Rot. Bonds7

About [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 151912238) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID151912238
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1cnc(Cc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)nc1N(C)C
InChIInChI=1S/C23H21F3N4O4/c1-14(31)33-19-13-27-20(29-21(19)30(2)3)12-15-4-8-17(9-5-15)28-22(32)16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13H,12H2,1-3H3,(H,28,32)
InChIKeySVABVYIMMFVBMP-UHFFFAOYSA-N
XLogP4.21
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 151912238) is [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1cnc(Cc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)nc1N(C)C.
What is the InChIKey of [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is SVABVYIMMFVBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-14(31)33-19-13-27-20(29-21(19)30(2)3)12-15-4-8-17(9-5-15)28-22(32)16-6-10-18(11-7-16)34-23(24,25)26/h4-11,13H,12H2,1-3H3,(H,28,32).
What are the key properties of [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 474.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-[[4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 151912238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).