N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride

C13H17Cl3F3N3O3 — CID 119893791

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCOc1ncc(C(F)(F)F)cc1Cl)C1CNCCO1
InChIInChI=1S/C13H15ClF3N3O3.2ClH/c14-9-5-8(13(15,16)17)6-20-12(9)23-4-2-19-11(21)10-7-18-1-3-22-10;;/h5-6,10,18H,1-4,7H2,(H,19,21);2*1H
InChIKeyBOMGVXKTROVFIV-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.08
Rot. Bonds5

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride (PubChem CID 119893791) has the molecular formula C13H17Cl3F3N3O3 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride
PubChem CID119893791
Molecular FormulaC13H17Cl3F3N3O3
Molecular Weight426.65 g/mol
Exact Mass425.03
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCOc1ncc(C(F)(F)F)cc1Cl)C1CNCCO1
InChIInChI=1S/C13H15ClF3N3O3.2ClH/c14-9-5-8(13(15,16)17)6-20-12(9)23-4-2-19-11(21)10-7-18-1-3-22-10;;/h5-6,10,18H,1-4,7H2,(H,19,21);2*1H
InChIKeyBOMGVXKTROVFIV-UHFFFAOYSA-N
XLogP2.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119893759
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(2S)-morpholin-2-yl]methanone
CID 124696733
N-[2-(2-tert-butylphenoxy)ethyl]morpholine-2-carboxamide
CID 119780506
N-[2-(4-bromophenoxy)ethyl]morpholine-2-carboxamide
CID 119757535
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
3-chloro-2-(2-pyrrolidin-3-ylethoxy)-5-(trifluoromethyl)pyridine
CID 114796299
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride (CID 119893791) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCOc1ncc(C(F)(F)F)cc1Cl)C1CNCCO1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride?
The InChIKey is BOMGVXKTROVFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O3.2ClH/c14-9-5-8(13(15,16)17)6-20-12(9)23-4-2-19-11(21)10-7-18-1-3-22-10;;/h5-6,10,18H,1-4,7H2,(H,19,21);2*1H.
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride has a molecular weight of 426.65 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119893791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).