2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide

C21H22F5N3O2 — CID 170630178

IUPAC2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCOCC2)c(C(F)F)cc1N)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F5N3O2/c1-11(12-3-2-4-13(18(12)22)19(23)24)28-21(30)14-10-17(29-5-7-31-8-6-29)15(20(25)26)9-16(14)27/h2-4,9-11,19-20H,5-8,27H2,1H3,(H,28,30)/t11-/m1/s1
InChIKeyFMJLMRQVXKSOLC-LLVKDONJSA-N
MW443.42 g/mol
LogP4.61
Rot. Bonds6

About 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide

2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide (PubChem CID 170630178) has the molecular formula C21H22F5N3O2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
PubChem CID170630178
Molecular FormulaC21H22F5N3O2
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide
SMILESC[C@@H](NC(=O)c1cc(N2CCOCC2)c(C(F)F)cc1N)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H22F5N3O2/c1-11(12-3-2-4-13(18(12)22)19(23)24)28-21(30)14-10-17(29-5-7-31-8-6-29)15(20(25)26)9-16(14)27/h2-4,9-11,19-20H,5-8,27H2,1H3,(H,28,30)/t11-/m1/s1
InChIKeyFMJLMRQVXKSOLC-LLVKDONJSA-N
XLogP4.61
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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
(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one
CID 170027576
(5aR)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-morpholin-4-yl-6,7,8,9-tetrahydro-5aH-pyridazino[1,6-a]benzimidazol-10-ium-4-carboxamide
CID 177158032
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
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
6-fluoro-N-[1-(2-morpholin-4-ylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 154871158
N-[1-(2,5-dimethylphenyl)ethyl]-2-morpholin-4-ylbenzamide
CID 48982884
N-[(1S)-1-(5-fluoro-2-morpholin-4-ylphenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 97221800
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-[(3S)-3-methyloxolan-3-yl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxamide
CID 169127016
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-1-[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]-6-oxopyridine-3-carboxamide
CID 169127041
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 170630289
1-[(1S,3S)-2,2-difluoro-3-methylcyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-6-oxopyridine-3-carboxamide
CID 169321658

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide (CID 170630178) is 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide is C[C@@H](NC(=O)c1cc(N2CCOCC2)c(C(F)F)cc1N)c1cccc(C(F)F)c1F.
What is the InChIKey of 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide?
The InChIKey is FMJLMRQVXKSOLC-LLVKDONJSA-N. The full InChI is InChI=1S/C21H22F5N3O2/c1-11(12-3-2-4-13(18(12)22)19(23)24)28-21(30)14-10-17(29-5-7-31-8-6-29)15(20(25)26)9-16(14)27/h2-4,9-11,19-20H,5-8,27H2,1H3,(H,28,30)/t11-/m1/s1.
What are the key properties of 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide?
2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide has a molecular weight of 443.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(difluoromethyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 170630178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).