N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide

C23H25Cl2F3N2O3 — CID 68876114

IUPACN-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide
SMILESC=C(Oc1ccc(C(F)(F)F)cc1Cl)C(=O)N(C)c1ccc(OCCN(CC)CC)c(Cl)c1
InChIInChI=1S/C23H25Cl2F3N2O3/c1-5-30(6-2)11-12-32-20-10-8-17(14-19(20)25)29(4)22(31)15(3)33-21-9-7-16(13-18(21)24)23(26,27)28/h7-10,13-14H,3,5-6,11-12H2,1-2,4H3
InChIKeyNJSWYZMVTCKESS-UHFFFAOYSA-N
MW505.36 g/mol
LogP6.29
Rot. Bonds10

About N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide

N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide (PubChem CID 68876114) has the molecular formula C23H25Cl2F3N2O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide
PubChem CID68876114
Molecular FormulaC23H25Cl2F3N2O3
Molecular Weight505.36 g/mol
Exact Mass504.12
IUPAC NameN-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide
SMILESC=C(Oc1ccc(C(F)(F)F)cc1Cl)C(=O)N(C)c1ccc(OCCN(CC)CC)c(Cl)c1
InChIInChI=1S/C23H25Cl2F3N2O3/c1-5-30(6-2)11-12-32-20-10-8-17(14-19(20)25)29(4)22(31)15(3)33-21-9-7-16(13-18(21)24)23(26,27)28/h7-10,13-14H,3,5-6,11-12H2,1-2,4H3
InChIKeyNJSWYZMVTCKESS-UHFFFAOYSA-N
XLogP6.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide?
The IUPAC name of N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide (CID 68876114) is N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide is C=C(Oc1ccc(C(F)(F)F)cc1Cl)C(=O)N(C)c1ccc(OCCN(CC)CC)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide?
The InChIKey is NJSWYZMVTCKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F3N2O3/c1-5-30(6-2)11-12-32-20-10-8-17(14-19(20)25)29(4)22(31)15(3)33-21-9-7-16(13-18(21)24)23(26,27)28/h7-10,13-14H,3,5-6,11-12H2,1-2,4H3.
What are the key properties of N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide?
N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide has a molecular weight of 505.36 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-(diethylamino)ethoxy]phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylprop-2-enamide is sourced from PubChem (CID 68876114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).