4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride

C18H28Cl2F3N3O2 — CID 119872533

IUPAC4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O2.2ClH/c1-22-8-2-3-17(25)23-13-16(24-9-11-26-12-10-24)14-4-6-15(7-5-14)18(19,20)21;;/h4-7,16,22H,2-3,8-13H2,1H3,(H,23,25);2*1H
InChIKeyNVVMKVJLYCHAAF-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.04
Rot. Bonds8

About 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride

4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride (PubChem CID 119872533) has the molecular formula C18H28Cl2F3N3O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride
PubChem CID119872533
Molecular FormulaC18H28Cl2F3N3O2
Molecular Weight446.34 g/mol
Exact Mass445.15
IUPAC Name4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O2.2ClH/c1-22-8-2-3-17(25)23-13-16(24-9-11-26-12-10-24)14-4-6-15(7-5-14)18(19,20)21;;/h4-7,16,22H,2-3,8-13H2,1H3,(H,23,25);2*1H
InChIKeyNVVMKVJLYCHAAF-UHFFFAOYSA-N
XLogP3.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119872548
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(methylamino)butanamide
CID 119865964
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119830133
(2R)-2-methylsulfanyl-N-[(2S)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 52511637
(2R)-2-methylsulfanyl-N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 52511635
2-(2-methylpropylsulfonyl)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60615431
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethyl)benzamide
CID 51641243
N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
CID 94799529
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119829533
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]pentanamide
CID 60597314
4-tert-butyl-N-[3-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]benzamide
CID 27810065

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride (CID 119872533) is 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride is CNCCCC(=O)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride?
The InChIKey is NVVMKVJLYCHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.2ClH/c1-22-8-2-3-17(25)23-13-16(24-9-11-26-12-10-24)14-4-6-15(7-5-14)18(19,20)21;;/h4-7,16,22H,2-3,8-13H2,1H3,(H,23,25);2*1H.
What are the key properties of 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride?
4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride has a molecular weight of 446.34 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119872533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).