N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide

C28H30F3NO5 — CID 163881861

IUPACN-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide
SMILESC=CN(CC(O)COC1=CC=CCC1(C)OC)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C
InChIInChI=1S/C28H30F3NO5/c1-5-32(17-22(33)18-36-25-8-6-7-15-27(25,3)35-4)26(34)24-16-21(10-9-19(24)2)20-11-13-23(14-12-20)37-28(29,30)31/h5-14,16,22,33H,1,15,17-18H2,2-4H3
InChIKeyPTXYNVBCPZHDAZ-UHFFFAOYSA-N
MW517.54 g/mol
LogP5.77
Rot. Bonds10

About N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide

N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 163881861) has the molecular formula C28H30F3NO5 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID163881861
Molecular FormulaC28H30F3NO5
Molecular Weight517.54 g/mol
Exact Mass517.21
IUPAC NameN-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide
SMILESC=CN(CC(O)COC1=CC=CCC1(C)OC)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C
InChIInChI=1S/C28H30F3NO5/c1-5-32(17-22(33)18-36-25-8-6-7-15-27(25,3)35-4)26(34)24-16-21(10-9-19(24)2)20-11-13-23(14-12-20)37-28(29,30)31/h5-14,16,22,33H,1,15,17-18H2,2-4H3
InChIKeyPTXYNVBCPZHDAZ-UHFFFAOYSA-N
XLogP5.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]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

[3-(4-Methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 1104784
2-(2,3-Dihydroxypropyl)-6-methoxy-1-oxo-4-[3-(trifluoromethyl)phenyl]-1,2-dihydroisoquinoline-3-carbonitrile
CID 11995421
{3-[3-(Dimethylamino)-2-hydroxypropoxy]naphthalen-2-yl}(piperidin-1-yl)methanone
CID 651328
3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 73350430
1-fluoro-N-((3RS,4SR)-3-hydroxytetrahydro-2H-pyran-4-yl)-4-(4-(trifluoromethoxy) benzyl)-2-naphthamide
CID 122675091
US10239840, Example 2
CID 126716559
2-[(2-Fluorophenyl)methyl]-6-(4-methoxyphenyl)isoquinolin-1-one
CID 171782153
(3S)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 44364742
2-[4-Methoxy-3-[2-[(2-oxo-1-pyridinyl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118715175
Flumetover
CID 443033
(3R*,4R*)-4-ethyl-1-[(3'-methoxybiphenyl-3-yl)carbonyl]piperidine-3,4-diol
CID 70731735
2-Benzyl-6-(4-methoxyphenyl)isoquinolin-1-one
CID 171782176

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide (CID 163881861) is N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide is C=CN(CC(O)COC1=CC=CCC1(C)OC)C(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C.
What is the InChIKey of N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is PTXYNVBCPZHDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO5/c1-5-32(17-22(33)18-36-25-8-6-7-15-27(25,3)35-4)26(34)24-16-21(10-9-19(24)2)20-11-13-23(14-12-20)37-28(29,30)31/h5-14,16,22,33H,1,15,17-18H2,2-4H3.
What are the key properties of N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide?
N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 517.54 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-N-[2-hydroxy-3-(6-methoxy-6-methylcyclohexa-1,3-dien-1-yl)oxypropyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 163881861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).