N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C22H19F6NO4 — CID 60586891

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO4/c23-21(24,25)15-7-13(8-16(9-15)22(26,27)28)19(30)29-11-20(3-5-31-6-4-20)14-1-2-17-18(10-14)33-12-32-17/h1-2,7-10H,3-6,11-12H2,(H,29,30)
InChIKeyXLDDFADNGHGFKC-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.93
Rot. Bonds4

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 60586891) has the molecular formula C22H19F6NO4 and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID60586891
Molecular FormulaC22H19F6NO4
Molecular Weight475.39 g/mol
Exact Mass475.12
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6NO4/c23-21(24,25)15-7-13(8-16(9-15)22(26,27)28)19(30)29-11-20(3-5-31-6-4-20)14-1-2-17-18(10-14)33-12-32-17/h1-2,7-10H,3-6,11-12H2,(H,29,30)
InChIKeyXLDDFADNGHGFKC-UHFFFAOYSA-N
XLogP4.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 47983986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
CID 154859829

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 60586891) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is XLDDFADNGHGFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO4/c23-21(24,25)15-7-13(8-16(9-15)22(26,27)28)19(30)29-11-20(3-5-31-6-4-20)14-1-2-17-18(10-14)33-12-32-17/h1-2,7-10H,3-6,11-12H2,(H,29,30).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 475.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 60586891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).