N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C27H42F3N6O+ — CID 155745783

IUPACN-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCCCCC(CCC)[N+]1=C(C)C(Nc2ncc(C(F)(F)F)c(NCCCNC(=O)C3CCC3)n2)=CCC1
InChIInChI=1S/C27H41F3N6O/c1-4-6-13-21(10-5-2)36-17-8-14-23(19(36)3)34-26-33-18-22(27(28,29)30)24(35-26)31-15-9-16-32-25(37)20-11-7-12-20/h14,18,20-21H,4-13,15-17H2,1-3H3,(H2-,31,32,33,34,35,37)/p+1
InChIKeyJNTVYTACOFFJCW-UHFFFAOYSA-O
MW523.67 g/mol
LogP5.75
Rot. Bonds14

About N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155745783) has the molecular formula C27H42F3N6O+ and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
PubChem CID155745783
Molecular FormulaC27H42F3N6O+
Molecular Weight523.67 g/mol
Exact Mass523.34
IUPAC NameN-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
SMILESCCCCC(CCC)[N+]1=C(C)C(Nc2ncc(C(F)(F)F)c(NCCCNC(=O)C3CCC3)n2)=CCC1
InChIInChI=1S/C27H41F3N6O/c1-4-6-13-21(10-5-2)36-17-8-14-23(19(36)3)34-26-33-18-22(27(28,29)30)24(35-26)31-15-9-16-32-25(37)20-11-7-12-20/h14,18,20-21H,4-13,15-17H2,1-3H3,(H2-,31,32,33,34,35,37)/p+1
InChIKeyJNTVYTACOFFJCW-UHFFFAOYSA-O
XLogP5.75
TPSA81.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide 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 N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155745783) is N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is CCCCC(CCC)[N+]1=C(C)C(Nc2ncc(C(F)(F)F)c(NCCCNC(=O)C3CCC3)n2)=CCC1.
What is the InChIKey of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
The InChIKey is JNTVYTACOFFJCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H41F3N6O/c1-4-6-13-21(10-5-2)36-17-8-14-23(19(36)3)34-26-33-18-22(27(28,29)30)24(35-26)31-15-9-16-32-25(37)20-11-7-12-20/h14,18,20-21H,4-13,15-17H2,1-3H3,(H2-,31,32,33,34,35,37)/p+1.
What are the key properties of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?
N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 523.67 g/mol, XLogP of 5.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155745783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).