N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide

C26H31F4N3O4 — CID 160904470

IUPACN-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C26H31F4N3O4/c27-21-10-19(22(34)14-31-23(35)26(28,29)30)1-2-20(21)15-33(24(36)32-3-5-37-6-4-32)25-11-16-7-17(12-25)9-18(8-16)13-25/h1-2,10,16-18H,3-9,11-15H2,(H,31,35)
InChIKeyVECGMUWINUQFSK-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.91
Rot. Bonds6

About N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide

N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 160904470) has the molecular formula C26H31F4N3O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID160904470
Molecular FormulaC26H31F4N3O4
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC NameN-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1
InChIInChI=1S/C26H31F4N3O4/c27-21-10-19(22(34)14-31-23(35)26(28,29)30)1-2-20(21)15-33(24(36)32-3-5-37-6-4-32)25-11-16-7-17(12-25)9-18(8-16)13-25/h1-2,10,16-18H,3-9,11-15H2,(H,31,35)
InChIKeyVECGMUWINUQFSK-UHFFFAOYSA-N
XLogP3.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide (CID 160904470) is N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide is O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c(F)c1.
What is the InChIKey of N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is VECGMUWINUQFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O4/c27-21-10-19(22(34)14-31-23(35)26(28,29)30)1-2-20(21)15-33(24(36)32-3-5-37-6-4-32)25-11-16-7-17(12-25)9-18(8-16)13-25/h1-2,10,16-18H,3-9,11-15H2,(H,31,35).
What are the key properties of N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide?
N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 160904470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).