methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate

C22H32F3N3O4 — CID 17382976

IUPACmethyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate
SMILESCOC(=O)C(NCCCN1CCOCC1)(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C22H32F3N3O4/c1-20(2,3)17-8-6-16(7-9-17)18(29)27-21(19(30)31-4,22(23,24)25)26-10-5-11-28-12-14-32-15-13-28/h6-9,26H,5,10-15H2,1-4H3,(H,27,29)
InChIKeyZCFAKVGLXSELTM-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.46
Rot. Bonds8

About methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate

methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate (PubChem CID 17382976) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate
PubChem CID17382976
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Namemethyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate
SMILESCOC(=O)C(NCCCN1CCOCC1)(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C22H32F3N3O4/c1-20(2,3)17-8-6-16(7-9-17)18(29)27-21(19(30)31-4,22(23,24)25)26-10-5-11-28-12-14-32-15-13-28/h6-9,26H,5,10-15H2,1-4H3,(H,27,29)
InChIKeyZCFAKVGLXSELTM-UHFFFAOYSA-N
XLogP2.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-N-tert-butyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045886
2-(4-tert-butylphenoxy)-N-(3-morpholin-4-ylpropyl)propanamide
CID 51176280
(E)-3-(4-tert-butylphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2259539
N-[(4-tert-butylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152140
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
4-(ethylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 62166054

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate?
The IUPAC name of methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate (CID 17382976) is methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate.
What is the SMILES notation for methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate?
The canonical SMILES for methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate is COC(=O)C(NCCCN1CCOCC1)(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate?
The InChIKey is ZCFAKVGLXSELTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c1-20(2,3)17-8-6-16(7-9-17)18(29)27-21(19(30)31-4,22(23,24)25)26-10-5-11-28-12-14-32-15-13-28/h6-9,26H,5,10-15H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate?
methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate has a molecular weight of 459.51 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylbenzoyl)amino]-3,3,3-trifluoro-2-(3-morpholin-4-ylpropylamino)propanoate is sourced from PubChem (CID 17382976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).