N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

C15H18F3N3O — CID 71797006

IUPACN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CC=CCC2)n1
InChIInChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22)
InChIKeyPHSSPZPTOYQLJN-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.82
Rot. Bonds4

About N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71797006) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID71797006
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CC=CCC2)n1
InChIInChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22)
InChIKeyPHSSPZPTOYQLJN-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 71797006) is N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)C2CC=CCC2)n1.
What is the InChIKey of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PHSSPZPTOYQLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-10-9-12(15(16,17)18)21-13(20-10)7-8-19-14(22)11-5-3-2-4-6-11/h2-3,9,11H,4-8H2,1H3,(H,19,22).
What are the key properties of N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71797006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).