N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

C31H40F3N5O7 — CID 5311515

IUPACN-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCN(c1ccc(OC(F)(F)F)cc1)c1cc(-c2cccc(C(=O)NCCOCCOCCOCCOCCOCCN)c2)ncn1
InChIInChI=1S/C31H40F3N5O7/c1-39(26-5-7-27(8-6-26)46-31(32,33)34)29-22-28(37-23-38-29)24-3-2-4-25(21-24)30(40)36-10-12-42-14-16-44-18-20-45-19-17-43-15-13-41-11-9-35/h2-8,21-23H,9-20,35H2,1H3,(H,36,40)
InChIKeyAHHOZJHJGPRLSL-UHFFFAOYSA-N
MW651.68 g/mol
LogP3.58
Rot. Bonds22

About N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide

N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (PubChem CID 5311515) has the molecular formula C31H40F3N5O7 and a molecular weight of 651.68 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
PubChem CID5311515
Molecular FormulaC31H40F3N5O7
Molecular Weight651.68 g/mol
Exact Mass651.29
IUPAC NameN-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
SMILESCN(c1ccc(OC(F)(F)F)cc1)c1cc(-c2cccc(C(=O)NCCOCCOCCOCCOCCOCCN)c2)ncn1
InChIInChI=1S/C31H40F3N5O7/c1-39(26-5-7-27(8-6-26)46-31(32,33)34)29-22-28(37-23-38-29)24-3-2-4-25(21-24)30(40)36-10-12-42-14-16-44-18-20-45-19-17-43-15-13-41-11-9-35/h2-8,21-23H,9-20,35H2,1H3,(H,36,40)
InChIKeyAHHOZJHJGPRLSL-UHFFFAOYSA-N
XLogP3.58
TPSA139.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.68
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide (CID 5311515) is N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is CN(c1ccc(OC(F)(F)F)cc1)c1cc(-c2cccc(C(=O)NCCOCCOCCOCCOCCOCCN)c2)ncn1.
What is the InChIKey of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is AHHOZJHJGPRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N5O7/c1-39(26-5-7-27(8-6-26)46-31(32,33)34)29-22-28(37-23-38-29)24-3-2-4-25(21-24)30(40)36-10-12-42-14-16-44-18-20-45-19-17-43-15-13-41-11-9-35/h2-8,21-23H,9-20,35H2,1H3,(H,36,40).
What are the key properties of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide?
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 651.68 g/mol, XLogP of 3.58, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[N-methyl-4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 5311515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).