N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C21H29F3N2O3 — CID 47889696

IUPACN-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(NCCCCN1CCOCC1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H29F3N2O3/c22-21(23,24)18-5-3-4-17(16-18)20(6-12-28-13-7-20)19(27)25-8-1-2-9-26-10-14-29-15-11-26/h3-5,16H,1-2,6-15H2,(H,25,27)
InChIKeyYZPKCPSECKUKGZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.98
Rot. Bonds7

About N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 47889696) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID47889696
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC NameN-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESO=C(NCCCCN1CCOCC1)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H29F3N2O3/c22-21(23,24)18-5-3-4-17(16-18)20(6-12-28-13-7-20)19(27)25-8-1-2-9-26-10-14-29-15-11-26/h3-5,16H,1-2,6-15H2,(H,25,27)
InChIKeyYZPKCPSECKUKGZ-UHFFFAOYSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
4-(3-fluorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxane-4-carboxamide
CID 86901785
benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate
CID 60566825
3-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]propanoic acid
CID 119177258
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86888597
N-[2-(4-aminophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119549712
N-(3-morpholin-4-ylpropyl)-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]furan-2-carboxamide
CID 3244186

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 47889696) is N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is O=C(NCCCCN1CCOCC1)C1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is YZPKCPSECKUKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c22-21(23,24)18-5-3-4-17(16-18)20(6-12-28-13-7-20)19(27)25-8-1-2-9-26-10-14-29-15-11-26/h3-5,16H,1-2,6-15H2,(H,25,27).
What are the key properties of N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 47889696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).