N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C19H17F6NO3 — CID 2806984

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H17F6NO3/c1-28-15-4-3-11(7-16(15)29-2)5-6-26-17(27)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)
InChIKeyIOJITBGSPSPXTO-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.71
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 2806984) has the molecular formula C19H17F6NO3 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID2806984
Molecular FormulaC19H17F6NO3
Molecular Weight421.34 g/mol
Exact Mass421.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H17F6NO3/c1-28-15-4-3-11(7-16(15)29-2)5-6-26-17(27)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-4,7-10H,5-6H2,1-2H3,(H,26,27)
InChIKeyIOJITBGSPSPXTO-UHFFFAOYSA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 2806984) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide is COc1ccc(CCNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is IOJITBGSPSPXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3/c1-28-15-4-3-11(7-16(15)29-2)5-6-26-17(27)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-4,7-10H,5-6H2,1-2H3,(H,26,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 421.34 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 2806984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).