N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C21H17F6NO3 — CID 112806789

IUPACN,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(C1=COCCO1)N(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO3/c22-20(23,24)16-5-1-3-14(9-16)11-28(19(29)18-13-30-7-8-31-18)12-15-4-2-6-17(10-15)21(25,26)27/h1-6,9-10,13H,7-8,11-12H2
InChIKeyUCRBYIJOAXWEPJ-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.14
Rot. Bonds5

About N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 112806789) has the molecular formula C21H17F6NO3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID112806789
Molecular FormulaC21H17F6NO3
Molecular Weight445.36 g/mol
Exact Mass445.11
IUPAC NameN,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(C1=COCCO1)N(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO3/c22-20(23,24)16-5-1-3-14(9-16)11-28(19(29)18-13-30-7-8-31-18)12-15-4-2-6-17(10-15)21(25,26)27/h1-6,9-10,13H,7-8,11-12H2
InChIKeyUCRBYIJOAXWEPJ-UHFFFAOYSA-N
XLogP5.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2766762
N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41090864
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543221
2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene
CID 144888100
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598768
N,N-bis(thiophen-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 55438026
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
CID 11952389
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridazine-4-carboxamide
CID 29182024

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 112806789) is N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(C1=COCCO1)N(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is UCRBYIJOAXWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO3/c22-20(23,24)16-5-1-3-14(9-16)11-28(19(29)18-13-30-7-8-31-18)12-15-4-2-6-17(10-15)21(25,26)27/h1-6,9-10,13H,7-8,11-12H2.
What are the key properties of N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 112806789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).