N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

C22H20F3N3O5 — CID 142592630

IUPACN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29)
InChIKeyWKJQIWSYDXRJIH-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.45
Rot. Bonds7

About N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide

N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 142592630) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID142592630
Molecular FormulaC22H20F3N3O5
Molecular Weight463.41 g/mol
Exact Mass463.14
IUPAC NameN,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29)
InChIKeyWKJQIWSYDXRJIH-UHFFFAOYSA-N
XLogP4.45
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 142592630) is N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WKJQIWSYDXRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-30-15-7-5-12(9-17(15)32-3)19-14(11-26-21(28-19)22(23,24)25)20(29)27-13-6-8-16(31-2)18(10-13)33-4/h5-11H,1-4H3,(H,27,29).
What are the key properties of N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142592630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).