[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

C13H24Cl2F3N3O2 — CID 120938815

IUPAC[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C13H22F3N3O2.2ClH/c1-10-11(17-3-8-21-10)12(20)19-5-2-4-18(6-7-19)9-13(14,15)16;;/h10-11,17H,2-9H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyZIGNLWSXSVYOBU-OXPNAJOUSA-N
MW382.25 g/mol
LogP1.30
Rot. Bonds2

About [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 120938815) has the molecular formula C13H24Cl2F3N3O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID120938815
Molecular FormulaC13H24Cl2F3N3O2
Molecular Weight382.25 g/mol
Exact Mass381.12
IUPAC Name[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C13H22F3N3O2.2ClH/c1-10-11(17-3-8-21-10)12(20)19-5-2-4-18(6-7-19)9-13(14,15)16;;/h10-11,17H,2-9H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyZIGNLWSXSVYOBU-OXPNAJOUSA-N
XLogP1.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone
CID 120941906
1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]ethanone
CID 120916623
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone;hydrochloride
CID 120919129
[(2R,3S)-2-methylmorpholin-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 120930831
2-methyl-2-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propanamide;dihydrochloride
CID 120942422
[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120932585
(4-tert-butylpiperidin-1-yl)-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120929521
1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 120938500
[(2R,3S)-2-methylmorpholin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938754
[(2R,3S)-2-methylmorpholin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120938057
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(oxan-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 120942235
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120938074

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 120938815) is [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is ZIGNLWSXSVYOBU-OXPNAJOUSA-N. The full InChI is InChI=1S/C13H22F3N3O2.2ClH/c1-10-11(17-3-8-21-10)12(20)19-5-2-4-18(6-7-19)9-13(14,15)16;;/h10-11,17H,2-9H2,1H3;2*1H/t10-,11+;;/m1../s1.
What are the key properties of [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
[(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 382.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-methylmorpholin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120938815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).