2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C25H31F3N4OS — CID 70003321

IUPAC2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC=CCC(CCCC)Sc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1
InChIInChI=1S/C25H31F3N4OS/c1-3-5-9-20(8-4-2)34-24-30-17-21(22(31-24)32-14-6-7-15-32)23(33)29-16-18-10-12-19(13-11-18)25(26,27)28/h4,10-13,17,20H,2-3,5-9,14-16H2,1H3,(H,29,33)
InChIKeyZAKLPUFOFSZINZ-UHFFFAOYSA-N
MW492.61 g/mol
LogP6.25
Rot. Bonds11

About 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 70003321) has the molecular formula C25H31F3N4OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID70003321
Molecular FormulaC25H31F3N4OS
Molecular Weight492.61 g/mol
Exact Mass492.22
IUPAC Name2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC=CCC(CCCC)Sc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1
InChIInChI=1S/C25H31F3N4OS/c1-3-5-9-20(8-4-2)34-24-30-17-21(22(31-24)32-14-6-7-15-32)23(33)29-16-18-10-12-19(13-11-18)25(26,27)28/h4,10-13,17,20H,2-3,5-9,14-16H2,1H3,(H,29,33)
InChIKeyZAKLPUFOFSZINZ-UHFFFAOYSA-N
XLogP6.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 70003321) is 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is C=CCC(CCCC)Sc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1.
What is the InChIKey of 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is ZAKLPUFOFSZINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4OS/c1-3-5-9-20(8-4-2)34-24-30-17-21(22(31-24)32-14-6-7-15-32)23(33)29-16-18-10-12-19(13-11-18)25(26,27)28/h4,10-13,17,20H,2-3,5-9,14-16H2,1H3,(H,29,33).
What are the key properties of 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-1-en-4-ylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70003321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).