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

C34H53F3N4O3Si — CID 140543506

IUPAC2-[[(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
SMILESCC[C@@H](CNc1ccc(N2CCOCC2)cc1)NC(=O)C(CC(C)C)N[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C34H53F3N4O3Si/c1-9-26(23-38-27-12-14-28(15-13-27)41-18-20-43-21-19-41)39-32(42)30(22-24(2)3)40-31(34(35,36)37)25-10-16-29(17-11-25)44-45(7,8)33(4,5)6/h10-17,24,26,30-31,38,40H,9,18-23H2,1-8H3,(H,39,42)/t26-,30?,31-/m0/s1
InChIKeyXKLPEJPYCZXBIW-ZVKGIRIFSA-N
MW650.90 g/mol
LogP7.52
Rot. Bonds14

About 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

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 (PubChem CID 140543506) has the molecular formula C34H53F3N4O3Si and a molecular weight of 650.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID140543506
Molecular FormulaC34H53F3N4O3Si
Molecular Weight650.90 g/mol
Exact Mass650.38
IUPAC Name2-[[(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
SMILESCC[C@@H](CNc1ccc(N2CCOCC2)cc1)NC(=O)C(CC(C)C)N[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(F)(F)F
InChIInChI=1S/C34H53F3N4O3Si/c1-9-26(23-38-27-12-14-28(15-13-27)41-18-20-43-21-19-41)39-32(42)30(22-24(2)3)40-31(34(35,36)37)25-10-16-29(17-11-25)44-45(7,8)33(4,5)6/h10-17,24,26,30-31,38,40H,9,18-23H2,1-8H3,(H,39,42)/t26-,30?,31-/m0/s1
InChIKeyXKLPEJPYCZXBIW-ZVKGIRIFSA-N
XLogP7.52
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 143876267
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
1,1,1-trifluoro-3-(4-morpholin-4-ylanilino)propan-2-ol
CID 63899235
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
(2R)-2-(2-cyclopentylethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11203065
2-(4-morpholin-4-ylanilino)-N-propan-2-ylacetamide
CID 60647079
N-(3-methylbutyl)-4-morpholin-4-ylaniline
CID 28675688
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
N-(2,2-diethoxyethyl)-4-morpholin-4-ylaniline
CID 81093843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](CNc1ccc(N2CCOCC2)cc1)NC(=O)C(CC(C)C)N[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XKLPEJPYCZXBIW-ZVKGIRIFSA-N. The full InChI is InChI=1S/C34H53F3N4O3Si/c1-9-26(23-38-27-12-14-28(15-13-27)41-18-20-43-21-19-41)39-32(42)30(22-24(2)3)40-31(34(35,36)37)25-10-16-29(17-11-25)44-45(7,8)33(4,5)6/h10-17,24,26,30-31,38,40H,9,18-23H2,1-8H3,(H,39,42)/t26-,30?,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.90 g/mol, XLogP of 7.52, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140543506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).