N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide

C26H33F3N4O4 — CID 134584700

IUPACN-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C26H33F3N4O4/c27-21-10-19(23(34)30-31-24(35)22(28)29)1-2-20(21)14-33(25(36)32-3-5-37-6-4-32)15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-2,10,16-18,22H,3-9,11-15H2,(H,30,34)(H,31,35)
InChIKeyWYMQCFZGPKVQHF-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.32
Rot. Bonds6

About N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide

N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide (PubChem CID 134584700) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
PubChem CID134584700
Molecular FormulaC26H33F3N4O4
Molecular Weight522.57 g/mol
Exact Mass522.25
IUPAC NameN-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(CC23CC4CC(CC(C4)C2)C3)C(=O)N2CCOCC2)c(F)c1
InChIInChI=1S/C26H33F3N4O4/c27-21-10-19(23(34)30-31-24(35)22(28)29)1-2-20(21)14-33(25(36)32-3-5-37-6-4-32)15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-2,10,16-18,22H,3-9,11-15H2,(H,30,34)(H,31,35)
InChIKeyWYMQCFZGPKVQHF-UHFFFAOYSA-N
XLogP3.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantylmethyl)-N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 158402463
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
4-[[1-adamantyl(morpholine-4-carbonyl)amino]methyl]-3-fluorobenzoic acid
CID 134584285
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
N-(1-adamantyl)-N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 160904470
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894353
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 140894690
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 140894938
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-[1-(2-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 175162031
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894530
N-[[5-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-pyridinyl]methyl]-N-(2-fluoro-4-methylphenyl)morpholine-4-carboxamide
CID 134584599

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide (CID 134584700) is N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide is O=C(NNC(=O)C(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-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide?
The InChIKey is WYMQCFZGPKVQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c27-21-10-19(23(34)30-31-24(35)22(28)29)1-2-20(21)14-33(25(36)32-3-5-37-6-4-32)15-26-11-16-7-17(12-26)9-18(8-16)13-26/h1-2,10,16-18,22H,3-9,11-15H2,(H,30,34)(H,31,35).
What are the key properties of N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide?
N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 134584700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).