N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide

C17H12F9N3O2 — CID 20577135

IUPACN-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCCn1c(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H12F9N3O2/c1-3-28-13(31)7-12(17(24,25)26)27-14(28)29(8(2)30)11-5-4-9(15(18,19)20)6-10(11)16(21,22)23/h4-7H,3H2,1-2H3
InChIKeyURXYXHIKDQKFOT-UHFFFAOYSA-N
MW461.28 g/mol
LogP5.00
Rot. Bonds3

About N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide

N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 20577135) has the molecular formula C17H12F9N3O2 and a molecular weight of 461.28 g/mol. Its IUPAC name is N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID20577135
Molecular FormulaC17H12F9N3O2
Molecular Weight461.28 g/mol
Exact Mass461.08
IUPAC NameN-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCCn1c(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C17H12F9N3O2/c1-3-28-13(31)7-12(17(24,25)26)27-14(28)29(8(2)30)11-5-4-9(15(18,19)20)6-10(11)16(21,22)23/h4-7H,3H2,1-2H3
InChIKeyURXYXHIKDQKFOT-UHFFFAOYSA-N
XLogP5.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 20577135) is N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide is CCn1c(N(C(C)=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O.
What is the InChIKey of N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is URXYXHIKDQKFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9N3O2/c1-3-28-13(31)7-12(17(24,25)26)27-14(28)29(8(2)30)11-5-4-9(15(18,19)20)6-10(11)16(21,22)23/h4-7H,3H2,1-2H3.
What are the key properties of N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 461.28 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(trifluoromethyl)phenyl]-N-[1-ethyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 20577135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).