N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide

C26H36F3N3O2S — CID 143623327

IUPACN-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C(F)(F)F)c(C)c3C)C2)s1
InChIInChI=1S/C26H36F3N3O2S/c1-17-8-11-24(35-17)25(33)30-14-21-15-32(16-21)20(4)22-9-10-23(19(3)18(22)2)34-13-7-6-12-31(5)26(27,28)29/h8-11,20-21H,6-7,12-16H2,1-5H3,(H,30,33)
InChIKeyYVXBRTIFBHCOKJ-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.71
Rot. Bonds11

About N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide

N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide (PubChem CID 143623327) has the molecular formula C26H36F3N3O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
PubChem CID143623327
Molecular FormulaC26H36F3N3O2S
Molecular Weight511.65 g/mol
Exact Mass511.25
IUPAC NameN-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C(F)(F)F)c(C)c3C)C2)s1
InChIInChI=1S/C26H36F3N3O2S/c1-17-8-11-24(35-17)25(33)30-14-21-15-32(16-21)20(4)22-9-10-23(19(3)18(22)2)34-13-7-6-12-31(5)26(27,28)29/h8-11,20-21H,6-7,12-16H2,1-5H3,(H,30,33)
InChIKeyYVXBRTIFBHCOKJ-UHFFFAOYSA-N
XLogP5.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N-[[1-[1-[4-(4-hydroxybutoxy)-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]thiophene-2-carboxamide
CID 71124740
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
CID 71124652
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-2,5-difluorobenzamide
CID 71124750
4-chloro-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]-3-methylbenzamide
CID 71124909
N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
CID 143623007
1-acetyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]piperidine-3-carboxamide
CID 71124615
2-(4-chlorophenyl)sulfanyl-N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]azetidin-3-yl]methyl]ethanethioamide
CID 89293988
1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]azetidin-3-amine
CID 69186784
N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 143623404
2-[3-[4-(dimethylamino)butoxy]-5-methoxyphenyl]-N-[1-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]piperidin-4-yl]acetamide
CID 143622611
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methylthiophene-2-carboxamide
CID 51164557
2-[4-[2,3-dimethyl-4-[(1S)-1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]phenoxy]butylamino]ethanol;4-(trifluoromethyl)benzaldehyde
CID 143169238

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide (CID 143623327) is N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCC2CN(C(C)c3ccc(OCCCCN(C)C(F)(F)F)c(C)c3C)C2)s1.
What is the InChIKey of N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide?
The InChIKey is YVXBRTIFBHCOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O2S/c1-17-8-11-24(35-17)25(33)30-14-21-15-32(16-21)20(4)22-9-10-23(19(3)18(22)2)34-13-7-6-12-31(5)26(27,28)29/h8-11,20-21H,6-7,12-16H2,1-5H3,(H,30,33).
What are the key properties of N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide?
N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[2,3-dimethyl-4-[4-[methyl(trifluoromethyl)amino]butoxy]phenyl]ethyl]azetidin-3-yl]methyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 143623327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).