N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

C22H20ClF3N4O4 — CID 130179814

IUPACN-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClF3N4O4/c23-16-3-1-2-15(10-16)20(32)30-8-9-34-12-17(30)11-28-19(31)14-6-4-13(5-7-14)18(27)29-21(33)22(24,25)26/h1-7,10,17H,8-9,11-12H2,(H,28,31)(H2,27,29,33)
InChIKeyBLYGVPFXTAJJJB-UHFFFAOYSA-N
MW496.87 g/mol
LogP2.41
Rot. Bonds5

About N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (PubChem CID 130179814) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
PubChem CID130179814
Molecular FormulaC22H20ClF3N4O4
Molecular Weight496.87 g/mol
Exact Mass496.11
IUPAC NameN-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClF3N4O4/c23-16-3-1-2-15(10-16)20(32)30-8-9-34-12-17(30)11-28-19(31)14-6-4-13(5-7-14)18(27)29-21(33)22(24,25)26/h1-7,10,17H,8-9,11-12H2,(H,28,31)(H2,27,29,33)
InChIKeyBLYGVPFXTAJJJB-UHFFFAOYSA-N
XLogP2.41
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130180043
N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130179943
N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130180214
N-[[4-(2-morpholin-4-ylbenzoyl)morpholin-3-yl]methyl]-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]thiophene-2-carboxamide
CID 130180054
N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180052
3-(3-ethylmorpholine-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43613610
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
[(3R)-3-ethylmorpholin-4-yl]-[3-(propan-2-ylamino)phenyl]methanone
CID 96536811
N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 171924583
N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180462
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The IUPAC name of N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (CID 130179814) is N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The canonical SMILES for N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is N/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The InChIKey is BLYGVPFXTAJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c23-16-3-1-2-15(10-16)20(32)30-8-9-34-12-17(30)11-28-19(31)14-6-4-13(5-7-14)18(27)29-21(33)22(24,25)26/h1-7,10,17H,8-9,11-12H2,(H,28,31)(H2,27,29,33).
What are the key properties of N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide has a molecular weight of 496.87 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is sourced from PubChem (CID 130179814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).