N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide

C27H33F3N2O5 — CID 57432260

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc(OC(F)(F)F)c2)CCO1
InChIInChI=1S/C27H33F3N2O5/c1-19(2)15-32(17-21-7-8-23-24(14-21)35-11-4-10-34-23)26(33)25-18-31(9-12-36-25)16-20-5-3-6-22(13-20)37-27(28,29)30/h3,5-8,13-14,19,25H,4,9-12,15-18H2,1-2H3
InChIKeyNHYOTMJNXKTZSF-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.63
Rot. Bonds8

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide (PubChem CID 57432260) has the molecular formula C27H33F3N2O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
PubChem CID57432260
Molecular FormulaC27H33F3N2O5
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc(OC(F)(F)F)c2)CCO1
InChIInChI=1S/C27H33F3N2O5/c1-19(2)15-32(17-21-7-8-23-24(14-21)35-11-4-10-34-23)26(33)25-18-31(9-12-36-25)16-20-5-3-6-22(13-20)37-27(28,29)30/h3,5-8,13-14,19,25H,4,9-12,15-18H2,1-2H3
InChIKeyNHYOTMJNXKTZSF-UHFFFAOYSA-N
XLogP4.63
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide 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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432145
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
4-[(4-chloro-2-fluoro-5-methoxyphenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432258
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432220
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
4-[(2-chloro-6-methyl-4-pyridinyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432188
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2,2-dimethylpropyl)morpholine-2-carboxamide
CID 16755586
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(1H-indol-3-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432163
(2S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432219
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide (CID 57432260) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)C1CN(Cc2cccc(OC(F)(F)F)c2)CCO1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The InChIKey is NHYOTMJNXKTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O5/c1-19(2)15-32(17-21-7-8-23-24(14-21)35-11-4-10-34-23)26(33)25-18-31(9-12-36-25)16-20-5-3-6-22(13-20)37-27(28,29)30/h3,5-8,13-14,19,25H,4,9-12,15-18H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 57432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).