ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide

C28H41F3N4O3 — CID 143876267

IUPACethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide
SMILESCC.CC(C)CC(NC(c1ccc(O)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35F3N4O3.C2H6/c1-18(2)17-23(32-24(26(27,28)29)19-3-9-22(34)10-4-19)25(35)31-12-11-30-20-5-7-21(8-6-20)33-13-15-36-16-14-33;1-2/h3-10,18,23-24,30,32,34H,11-17H2,1-2H3,(H,31,35);1-2H3
InChIKeyCFBYNTJTHMKPNI-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.09
Rot. Bonds11

About ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide

ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide (PubChem CID 143876267) has the molecular formula C28H41F3N4O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide
PubChem CID143876267
Molecular FormulaC28H41F3N4O3
Molecular Weight538.66 g/mol
Exact Mass538.31
IUPAC Nameethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide
SMILESCC.CC(C)CC(NC(c1ccc(O)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35F3N4O3.C2H6/c1-18(2)17-23(32-24(26(27,28)29)19-3-9-22(34)10-4-19)25(35)31-12-11-30-20-5-7-21(8-6-20)33-13-15-36-16-14-33;1-2/h3-10,18,23-24,30,32,34H,11-17H2,1-2H3,(H,31,35);1-2H3
InChIKeyCFBYNTJTHMKPNI-UHFFFAOYSA-N
XLogP5.09
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide;propan-1-ol
CID 143876369
benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 143876270
(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide
CID 143879244
(2S)-2-[[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide
CID 52911582
N-[2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]ethyl]-4-methyl-2-[[2,2,2-trifluoro-1-(4-thiophen-3-ylphenyl)ethyl]amino]pentanamide
CID 52911637
2-[[(1S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[(2S)-1-(4-morpholin-4-ylanilino)butan-2-yl]pentanamide
CID 140543506
N-(3-methylbutyl)-4-morpholin-4-ylaniline
CID 28675688
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
N'-tert-butyl-N-(4-morpholin-4-ylphenyl)ethane-1,2-diamine
CID 107444694
1,1,1-trifluoro-3-(4-morpholin-4-ylanilino)propan-2-ol
CID 63899235
2-(4-morpholin-4-ylanilino)-N-propan-2-ylacetamide
CID 60647079
methyl 3-(4-morpholin-4-ylanilino)propanoate
CID 63180474

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The IUPAC name of ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide (CID 143876267) is ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The canonical SMILES for ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide is CC.CC(C)CC(NC(c1ccc(O)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide?
The InChIKey is CFBYNTJTHMKPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O3.C2H6/c1-18(2)17-23(32-24(26(27,28)29)19-3-9-22(34)10-4-19)25(35)31-12-11-30-20-5-7-21(8-6-20)33-13-15-36-16-14-33;1-2/h3-10,18,23-24,30,32,34H,11-17H2,1-2H3,(H,31,35);1-2H3.
What are the key properties of ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide?
ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide has a molecular weight of 538.66 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 143876267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).