(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide

C20H28F3N3O3 — CID 176504767

IUPAC(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide
SMILESCOc1ccccc1CCC(=O)N[C@H]1CC[C@@H](C(=O)NCC(F)(F)F)CN(C)C1
InChIInChI=1S/C20H28F3N3O3/c1-26-11-15(19(28)24-13-20(21,22)23)7-9-16(12-26)25-18(27)10-8-14-5-3-4-6-17(14)29-2/h3-6,15-16H,7-13H2,1-2H3,(H,24,28)(H,25,27)/t15-,16+/m1/s1
InChIKeyMCRXLOQGNUZTOG-CVEARBPZSA-N
MW415.46 g/mol
LogP2.13
Rot. Bonds7

About (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide

(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide (PubChem CID 176504767) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide
PubChem CID176504767
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide
SMILESCOc1ccccc1CCC(=O)N[C@H]1CC[C@@H](C(=O)NCC(F)(F)F)CN(C)C1
InChIInChI=1S/C20H28F3N3O3/c1-26-11-15(19(28)24-13-20(21,22)23)7-9-16(12-26)25-18(27)10-8-14-5-3-4-6-17(14)29-2/h3-6,15-16H,7-13H2,1-2H3,(H,24,28)(H,25,27)/t15-,16+/m1/s1
InChIKeyMCRXLOQGNUZTOG-CVEARBPZSA-N
XLogP2.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide with MolForge

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Related Compounds

(3R,6S)-6-(dimethylamino)-N-[2-(2-methoxyphenyl)ethyl]-1-methylazepane-3-carboxamide
CID 165427863
N-cyclopropyl-3-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 24790876
tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919699
3-(2-methoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)propanamide
CID 51164305
(3S)-N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 35697948
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-3-(2-methoxyphenyl)propanamide
CID 108935651
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174
N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)propanamide
CID 104956713
N-[4-[2-(2-methoxyphenyl)ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 39930096
cis-(1S,3R)-3-[[2-(2-methoxyphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675040
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
(3R,6S)-1-acetyl-6-(cyclopentylamino)-N-[2-(2-methoxyphenyl)ethyl]azepane-3-carboxamide
CID 171386219

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide (CID 176504767) is (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide is COc1ccccc1CCC(=O)N[C@H]1CC[C@@H](C(=O)NCC(F)(F)F)CN(C)C1.
What is the InChIKey of (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide?
The InChIKey is MCRXLOQGNUZTOG-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-26-11-15(19(28)24-13-20(21,22)23)7-9-16(12-26)25-18(27)10-8-14-5-3-4-6-17(14)29-2/h3-6,15-16H,7-13H2,1-2H3,(H,24,28)(H,25,27)/t15-,16+/m1/s1.
What are the key properties of (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide?
(3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide has a molecular weight of 415.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[3-(2-methoxyphenyl)propanoylamino]-1-methyl-N-(2,2,2-trifluoroethyl)azepane-3-carboxamide is sourced from PubChem (CID 176504767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).