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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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).