N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide

C52H67F5N6O7 — CID 158402462

IUPACN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
SMILESNCC(=O)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C27H33F4N3O4.C25H34FN3O3/c28-22-10-20(23(35)14-32-24(36)27(29,30)31)1-2-21(22)15-34(25(37)33-3-5-38-6-4-33)16-26-11-17-7-18(12-26)9-19(8-17)13-26;26-22-10-20(23(30)14-27)1-2-21(22)15-29(24(31)28-3-5-32-6-4-28)16-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,32,36);1-2,10,17-19H,3-9,11-16,27H2
InChIKeyGYGRQYYSDLCNOJ-UHFFFAOYSA-N
MW983.13 g/mol
LogP7.60
Rot. Bonds13

About N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide

N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 158402462) has the molecular formula C52H67F5N6O7 and a molecular weight of 983.13 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID158402462
Molecular FormulaC52H67F5N6O7
Molecular Weight983.13 g/mol
Exact Mass982.50
IUPAC NameN-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
SMILESNCC(=O)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C27H33F4N3O4.C25H34FN3O3/c28-22-10-20(23(35)14-32-24(36)27(29,30)31)1-2-21(22)15-34(25(37)33-3-5-38-6-4-33)16-26-11-17-7-18(12-26)9-19(8-17)13-26;26-22-10-20(23(30)14-27)1-2-21(22)15-29(24(31)28-3-5-32-6-4-28)16-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,32,36);1-2,10,17-19H,3-9,11-16,27H2
InChIKeyGYGRQYYSDLCNOJ-UHFFFAOYSA-N
XLogP7.60
TPSA154.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide (CID 158402462) is N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide is NCC(=O)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1.
What is the InChIKey of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is GYGRQYYSDLCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O4.C25H34FN3O3/c28-22-10-20(23(35)14-32-24(36)27(29,30)31)1-2-21(22)15-34(25(37)33-3-5-38-6-4-33)16-26-11-17-7-18(12-26)9-19(8-17)13-26;26-22-10-20(23(30)14-27)1-2-21(22)15-29(24(31)28-3-5-32-6-4-28)16-25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,17-19H,3-9,11-16H2,(H,32,36);1-2,10,17-19H,3-9,11-16,27H2.
What are the key properties of N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 983.13 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(1-adamantylmethyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 158402462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).