(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide

C27H33F4N5O2 — CID 143879244

IUPAC(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(C#N)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H33F4N5O2/c1-26(2,28)17-23(35-24(27(29,30)31)20-5-3-19(18-32)4-6-20)25(37)34-12-11-33-21-7-9-22(10-8-21)36-13-15-38-16-14-36/h3-10,23-24,33,35H,11-17H2,1-2H3,(H,34,37)/t23-,24-/m0/s1
InChIKeyQTAIAMMPDLUOHL-ZEQRLZLVSA-N
MW535.59 g/mol
LogP4.32
Rot. Bonds11

About (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide

(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide (PubChem CID 143879244) has the molecular formula C27H33F4N5O2 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide
PubChem CID143879244
Molecular FormulaC27H33F4N5O2
Molecular Weight535.59 g/mol
Exact Mass535.26
IUPAC Name(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(C#N)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H33F4N5O2/c1-26(2,28)17-23(35-24(27(29,30)31)20-5-3-19(18-32)4-6-20)25(37)34-12-11-33-21-7-9-22(10-8-21)36-13-15-38-16-14-36/h3-10,23-24,33,35H,11-17H2,1-2H3,(H,34,37)/t23-,24-/m0/s1
InChIKeyQTAIAMMPDLUOHL-ZEQRLZLVSA-N
XLogP4.32
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.32
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide with MolForge

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Related Compounds

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-[(dimethylamino)methyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-methyl-N-[1-(4-morpholin-4-ylanilino)propan-2-yl]pentanamide
CID 52911582
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 42634249
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-(cyanomethyl)-2-(4-morpholin-4-ylanilino)acetamide
CID 63180100
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
N'-tert-butyl-N-(4-morpholin-4-ylphenyl)ethane-1,2-diamine
CID 107444694
2-cyano-2-methyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 60779241
5-(4-morpholin-4-ylanilino)pentanenitrile
CID 63172451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide?
The IUPAC name of (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) is (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(C#N)cc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide?
The InChIKey is QTAIAMMPDLUOHL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33F4N5O2/c1-26(2,28)17-23(35-24(27(29,30)31)20-5-3-19(18-32)4-6-20)25(37)34-12-11-33-21-7-9-22(10-8-21)36-13-15-38-16-14-36/h3-10,23-24,33,35H,11-17H2,1-2H3,(H,34,37)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide?
(2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide has a molecular weight of 535.59 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-cyanophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]pentanamide is sourced from PubChem (CID 143879244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).