3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide

C25H29F3N2O4 — CID 60615408

IUPAC3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C25H29F3N2O4/c1-4-5-18-14-19(15-22(32-2)23(18)33-3)24(31)29-16-21(30-10-12-34-13-11-30)17-6-8-20(9-7-17)25(26,27)28/h4,6-9,14-15,21H,1,5,10-13,16H2,2-3H3,(H,29,31)
InChIKeyHUCHGQATARJUGU-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.25
Rot. Bonds9

About 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide

3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide (PubChem CID 60615408) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide
PubChem CID60615408
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C25H29F3N2O4/c1-4-5-18-14-19(15-22(32-2)23(18)33-3)24(31)29-16-21(30-10-12-34-13-11-30)17-6-8-20(9-7-17)25(26,27)28/h4,6-9,14-15,21H,1,5,10-13,16H2,2-3H3,(H,29,31)
InChIKeyHUCHGQATARJUGU-UHFFFAOYSA-N
XLogP4.25
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide (CID 60615408) is 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide?
The InChIKey is HUCHGQATARJUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-4-5-18-14-19(15-22(32-2)23(18)33-3)24(31)29-16-21(30-10-12-34-13-11-30)17-6-8-20(9-7-17)25(26,27)28/h4,6-9,14-15,21H,1,5,10-13,16H2,2-3H3,(H,29,31).
What are the key properties of 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide?
3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide has a molecular weight of 478.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-5-prop-2-enylbenzamide is sourced from PubChem (CID 60615408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).