2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane

C26H36F4N4O2 — CID 170630269

IUPAC2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane
SMILESCC(C)(CN)Nc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1cccc(C(F)F)c1F.CCC
InChIInChI=1S/C23H28F4N4O2.C3H8/c1-23(2,13-28)30-18-11-17(24)19(31-6-8-33-9-7-31)10-16(18)22(32)29-12-14-4-3-5-15(20(14)25)21(26)27;1-3-2/h3-5,10-11,21,30H,6-9,12-13,28H2,1-2H3,(H,29,32);3H2,1-2H3
InChIKeyMRDPTCKEENMEPT-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.23
Rot. Bonds8

About 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane

2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane (PubChem CID 170630269) has the molecular formula C26H36F4N4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane.

Molecular Properties

Compound Name2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane
PubChem CID170630269
Molecular FormulaC26H36F4N4O2
Molecular Weight512.59 g/mol
Exact Mass512.28
IUPAC Name2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane
SMILESCC(C)(CN)Nc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1cccc(C(F)F)c1F.CCC
InChIInChI=1S/C23H28F4N4O2.C3H8/c1-23(2,13-28)30-18-11-17(24)19(31-6-8-33-9-7-31)10-16(18)22(32)29-12-14-4-3-5-15(20(14)25)21(26)27;1-3-2/h3-5,10-11,21,30H,6-9,12-13,28H2,1-2H3,(H,29,32);3H2,1-2H3
InChIKeyMRDPTCKEENMEPT-UHFFFAOYSA-N
XLogP5.23
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-morpholin-4-yl-2-(piperidin-4-ylamino)benzamide
CID 176888794
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
CID 170630178
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide
CID 142035589
2,2,2-trifluoro-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 110443194
(E)-1-[2-amino-5-[(2R)-2-methylmorpholin-4-yl]phenyl]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]ethene-1,2-diamine
CID 171504177
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
CID 176888795
2-methyl-N-[(2-morpholin-4-ylphenyl)methyl]propanamide
CID 47400471
1-ethyl-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 75404860
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-5-(azetidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluorobenzamide
CID 170630296
3-fluoro-N-(2-hydroxy-2,3-dimethylpentyl)-4-morpholin-4-ylbenzamide
CID 111463648
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane?
The IUPAC name of 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane (CID 170630269) is 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane.
What is the SMILES notation for 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane?
The canonical SMILES for 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane is CC(C)(CN)Nc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1cccc(C(F)F)c1F.CCC.
What is the InChIKey of 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane?
The InChIKey is MRDPTCKEENMEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O2.C3H8/c1-23(2,13-28)30-18-11-17(24)19(31-6-8-33-9-7-31)10-16(18)22(32)29-12-14-4-3-5-15(20(14)25)21(26)27;1-3-2/h3-5,10-11,21,30H,6-9,12-13,28H2,1-2H3,(H,29,32);3H2,1-2H3.
What are the key properties of 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane?
2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane has a molecular weight of 512.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane is sourced from PubChem (CID 170630269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).