2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C12H11ClF3N3O — CID 162579521

IUPAC2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1C=CCC1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O/c13-11-18-6-8(9(19-11)12(14,15)16)10(20)17-5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H,17,20)
InChIKeyJTNYTZDIQZLHCQ-UHFFFAOYSA-N
MW305.69 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 162579521) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID162579521
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1C=CCC1)c1cnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O/c13-11-18-6-8(9(19-11)12(14,15)16)10(20)17-5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H,17,20)
InChIKeyJTNYTZDIQZLHCQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.84
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 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 162579521) is 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1C=CCC1)c1cnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is JTNYTZDIQZLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c13-11-18-6-8(9(19-11)12(14,15)16)10(20)17-5-7-3-1-2-4-7/h1,3,6-7H,2,4-5H2,(H,17,20).
What are the key properties of 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 305.69 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopent-2-en-1-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 162579521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).