benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide

C35H46F3N5O4 — CID 143876270

IUPACbenzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
SMILESCC(C)CC(NC(c1ccccc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1.CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H35F3N4O2.C9H11NO2/c1-19(2)18-23(32-24(26(27,28)29)20-6-4-3-5-7-20)25(34)31-13-12-30-21-8-10-22(11-9-21)33-14-16-35-17-15-33;1-10-9(11)12-7-8-5-3-2-4-6-8/h3-11,19,23-24,30,32H,12-18H2,1-2H3,(H,31,34);2-6H,7H2,1H3,(H,10,11)
InChIKeyHYNUJSABFOUGLT-UHFFFAOYSA-N
MW657.78 g/mol
LogP5.90
Rot. Bonds13

About benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide

benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide (PubChem CID 143876270) has the molecular formula C35H46F3N5O4 and a molecular weight of 657.78 g/mol. Its IUPAC name is benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide.

Molecular Properties

Compound Namebenzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
PubChem CID143876270
Molecular FormulaC35H46F3N5O4
Molecular Weight657.78 g/mol
Exact Mass657.35
IUPAC Namebenzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
SMILESCC(C)CC(NC(c1ccccc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1.CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H35F3N4O2.C9H11NO2/c1-19(2)18-23(32-24(26(27,28)29)20-6-4-3-5-7-20)25(34)31-13-12-30-21-8-10-22(11-9-21)33-14-16-35-17-15-33;1-10-9(11)12-7-8-5-3-2-4-6-8/h3-11,19,23-24,30,32H,12-18H2,1-2H3,(H,31,34);2-6H,7H2,1H3,(H,10,11)
InChIKeyHYNUJSABFOUGLT-UHFFFAOYSA-N
XLogP5.90
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
ethane;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 143876267
(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
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-[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
(2S)-N-(aminomethyl)-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide
CID 70317414
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 142042363
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
lithium [[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxopentan-2-yl]amino]-(phenylmethoxycarbonylaminomethyl)phosphinate
CID 118731678
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050

Frequently Asked Questions

What is the IUPAC name of benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The IUPAC name of benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide (CID 143876270) is benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide.
What is the SMILES notation for benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The canonical SMILES for benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide is CC(C)CC(NC(c1ccccc1)C(F)(F)F)C(=O)NCCNc1ccc(N2CCOCC2)cc1.CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
The InChIKey is HYNUJSABFOUGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2.C9H11NO2/c1-19(2)18-23(32-24(26(27,28)29)20-6-4-3-5-7-20)25(34)31-13-12-30-21-8-10-22(11-9-21)33-14-16-35-17-15-33;1-10-9(11)12-7-8-5-3-2-4-6-8/h3-11,19,23-24,30,32H,12-18H2,1-2H3,(H,31,34);2-6H,7H2,1H3,(H,10,11).
What are the key properties of benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide?
benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide has a molecular weight of 657.78 g/mol, XLogP of 5.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methylcarbamate;4-methyl-N-[2-(4-morpholin-4-ylanilino)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanamide is sourced from PubChem (CID 143876270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).