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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).