N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide

C26H31F3N2O5 — CID 57432145

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCO1
InChIInChI=1S/C26H31F3N2O5/c1-18(2)14-31(16-20-5-8-22-23(13-20)35-12-11-34-22)25(32)24-17-30(9-10-33-24)15-19-3-6-21(7-4-19)36-26(27,28)29/h3-8,13,18,24H,9-12,14-17H2,1-2H3
InChIKeyNCHBJHFAFLXNOS-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.24
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide (PubChem CID 57432145) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
PubChem CID57432145
Molecular FormulaC26H31F3N2O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCO1
InChIInChI=1S/C26H31F3N2O5/c1-18(2)14-31(16-20-5-8-22-23(13-20)35-12-11-34-22)25(32)24-17-30(9-10-33-24)15-19-3-6-21(7-4-19)36-26(27,28)29/h3-8,13,18,24H,9-12,14-17H2,1-2H3
InChIKeyNCHBJHFAFLXNOS-UHFFFAOYSA-N
XLogP4.24
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide
CID 57432260
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
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)morpholine-2-carboxamide
CID 57432164
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
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
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
(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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(1-methylindol-3-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432226
4-benzyl-N-(3,4-dihydro-2H-[1,4]dioxepino[2,3-b]pyridin-8-ylmethyl)-N-(2-methylpropyl)morpholine-2-carboxamide
CID 58080482
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]morpholine-2-carboxamide
CID 57432179

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide (CID 57432145) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide is CC(C)CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCO1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
The InChIKey is NCHBJHFAFLXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5/c1-18(2)14-31(16-20-5-8-22-23(13-20)35-12-11-34-22)25(32)24-17-30(9-10-33-24)15-19-3-6-21(7-4-19)36-26(27,28)29/h3-8,13,18,24H,9-12,14-17H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-methylpropyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 57432145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).