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

C17H20F3N3O — CID 71797085

IUPACN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)C1CC=CCC1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)14-10-13(11-6-7-11)22-15(23-14)8-9-21-16(24)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,21,24)
InChIKeyKXRSKVVPGGDNSL-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.39
Rot. Bonds5

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

N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71797085) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID71797085
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC NameN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)C1CC=CCC1
InChIInChI=1S/C17H20F3N3O/c18-17(19,20)14-10-13(11-6-7-11)22-15(23-14)8-9-21-16(24)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,21,24)
InChIKeyKXRSKVVPGGDNSL-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.39
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-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 71797085) is N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)C1CC=CCC1.
What is the InChIKey of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is KXRSKVVPGGDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c18-17(19,20)14-10-13(11-6-7-11)22-15(23-14)8-9-21-16(24)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,21,24).
What are the key properties of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71797085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).