N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole

C24H25F3N6O2 — CID 145433414

IUPACN-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1
InChIInChI=1S/C14H15F3N4O.C10H10N2O/c1-8-12(9(2)22-20-8)10-7-11(21-5-3-4-6-21)19-13(18-10)14(15,16)17;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h7H,3-6H2,1-2H3;1-4,8H,5-6H2,(H,12,13)
InChIKeyAXVNQDBLVWXCEO-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.21
Rot. Bonds6

About N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole

N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole (PubChem CID 145433414) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole
PubChem CID145433414
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC NameN-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1
InChIInChI=1S/C14H15F3N4O.C10H10N2O/c1-8-12(9(2)22-20-8)10-7-11(21-5-3-4-6-21)19-13(18-10)14(15,16)17;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h7H,3-6H2,1-2H3;1-4,8H,5-6H2,(H,12,13)
InChIKeyAXVNQDBLVWXCEO-UHFFFAOYSA-N
XLogP4.21
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole (CID 145433414) is N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole?
The InChIKey is AXVNQDBLVWXCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O.C10H10N2O/c1-8-12(9(2)22-20-8)10-7-11(21-5-3-4-6-21)19-13(18-10)14(15,16)17;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h7H,3-6H2,1-2H3;1-4,8H,5-6H2,(H,12,13).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole?
N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole has a molecular weight of 486.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole is sourced from PubChem (CID 145433414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).