N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide

C34H40F6N4O2 — CID 142809375

IUPACN-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide
SMILESC=CN(CCCOc1nc(N(CC)CCN(CC)C(C)=O)cc(-c2ccccc2)c1C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H40F6N4O2/c1-6-42(23-26-19-28(33(35,36)37)21-29(20-26)34(38,39)40)15-12-18-46-32-24(4)30(27-13-10-9-11-14-27)22-31(41-32)44(8-3)17-16-43(7-2)25(5)45/h6,9-11,13-14,19-22H,1,7-8,12,15-18,23H2,2-5H3
InChIKeyPALNZMOHQFMEEY-UHFFFAOYSA-N
MW650.71 g/mol
LogP8.20
Rot. Bonds15

About N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide

N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide (PubChem CID 142809375) has the molecular formula C34H40F6N4O2 and a molecular weight of 650.71 g/mol. Its IUPAC name is N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide
PubChem CID142809375
Molecular FormulaC34H40F6N4O2
Molecular Weight650.71 g/mol
Exact Mass650.31
IUPAC NameN-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide
SMILESC=CN(CCCOc1nc(N(CC)CCN(CC)C(C)=O)cc(-c2ccccc2)c1C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C34H40F6N4O2/c1-6-42(23-26-19-28(33(35,36)37)21-29(20-26)34(38,39)40)15-12-18-46-32-24(4)30(27-13-10-9-11-14-27)22-31(41-32)44(8-3)17-16-43(7-2)25(5)45/h6,9-11,13-14,19-22H,1,7-8,12,15-18,23H2,2-5H3
InChIKeyPALNZMOHQFMEEY-UHFFFAOYSA-N
XLogP8.20
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide?
The IUPAC name of N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide (CID 142809375) is N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide.
What is the SMILES notation for N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide?
The canonical SMILES for N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide is C=CN(CCCOc1nc(N(CC)CCN(CC)C(C)=O)cc(-c2ccccc2)c1C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide?
The InChIKey is PALNZMOHQFMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F6N4O2/c1-6-42(23-26-19-28(33(35,36)37)21-29(20-26)34(38,39)40)15-12-18-46-32-24(4)30(27-13-10-9-11-14-27)22-31(41-32)44(8-3)17-16-43(7-2)25(5)45/h6,9-11,13-14,19-22H,1,7-8,12,15-18,23H2,2-5H3.
What are the key properties of N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide?
N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide has a molecular weight of 650.71 g/mol, XLogP of 8.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-ethenylamino]propoxy]-5-methyl-4-phenyl-2-pyridinyl]-ethylamino]ethyl]-N-ethylacetamide is sourced from PubChem (CID 142809375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).