4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone

C42H50Cl2F2N6O7 — CID 158672423

IUPAC4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CNCCO1.[2H]C(=O)c1ccc(F)cc1.[2H]C([2H])(c1ccc(F)cc1)N1CC(Cl)OC(CNC(=O)c2ccc(N)cc2OCC)C1
InChIInChI=1S/C21H25ClFN3O3.C14H20ClN3O3.C7H5FO/c1-2-28-19-9-16(24)7-8-18(19)21(27)25-10-17-12-26(13-20(22)29-17)11-14-3-5-15(23)6-4-14;1-2-20-13-6-12(16)11(15)5-10(13)14(19)18-8-9-7-17-3-4-21-9;8-7-3-1-6(5-9)2-4-7/h3-9,17,20H,2,10-13,24H2,1H3,(H,25,27);5-6,9,17H,2-4,7-8,16H2,1H3,(H,18,19);1-5H/i11D2;;5D
InChIKeyIECNHZVTFDLELI-WMZLNUOGSA-N
MW862.82 g/mol
LogP5.68
Rot. Bonds13

About 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone

4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone (PubChem CID 158672423) has the molecular formula C42H50Cl2F2N6O7 and a molecular weight of 862.82 g/mol. Its IUPAC name is 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone
PubChem CID158672423
Molecular FormulaC42H50Cl2F2N6O7
Molecular Weight862.82 g/mol
Exact Mass861.33
IUPAC Name4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CNCCO1.[2H]C(=O)c1ccc(F)cc1.[2H]C([2H])(c1ccc(F)cc1)N1CC(Cl)OC(CNC(=O)c2ccc(N)cc2OCC)C1
InChIInChI=1S/C21H25ClFN3O3.C14H20ClN3O3.C7H5FO/c1-2-28-19-9-16(24)7-8-18(19)21(27)25-10-17-12-26(13-20(22)29-17)11-14-3-5-15(23)6-4-14;1-2-20-13-6-12(16)11(15)5-10(13)14(19)18-8-9-7-17-3-4-21-9;8-7-3-1-6(5-9)2-4-7/h3-9,17,20H,2,10-13,24H2,1H3,(H,25,27);5-6,9,17H,2-4,7-8,16H2,1H3,(H,18,19);1-5H/i11D2;;5D
InChIKeyIECNHZVTFDLELI-WMZLNUOGSA-N
XLogP5.68
TPSA179.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.82
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone?
The IUPAC name of 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone (CID 158672423) is 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone.
What is the SMILES notation for 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone?
The canonical SMILES for 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone is CCOc1cc(N)c(Cl)cc1C(=O)NCC1CNCCO1.[2H]C(=O)c1ccc(F)cc1.[2H]C([2H])(c1ccc(F)cc1)N1CC(Cl)OC(CNC(=O)c2ccc(N)cc2OCC)C1.
What is the InChIKey of 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone?
The InChIKey is IECNHZVTFDLELI-WMZLNUOGSA-N. The full InChI is InChI=1S/C21H25ClFN3O3.C14H20ClN3O3.C7H5FO/c1-2-28-19-9-16(24)7-8-18(19)21(27)25-10-17-12-26(13-20(22)29-17)11-14-3-5-15(23)6-4-14;1-2-20-13-6-12(16)11(15)5-10(13)14(19)18-8-9-7-17-3-4-21-9;8-7-3-1-6(5-9)2-4-7/h3-9,17,20H,2,10-13,24H2,1H3,(H,25,27);5-6,9,17H,2-4,7-8,16H2,1H3,(H,18,19);1-5H/i11D2;;5D.
What are the key properties of 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone?
4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone has a molecular weight of 862.82 g/mol, XLogP of 5.68, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[6-chloro-4-[dideuterio-(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;4-amino-5-chloro-2-ethoxy-N-(morpholin-2-ylmethyl)benzamide;deuterio-(4-fluorophenyl)methanone is sourced from PubChem (CID 158672423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).