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

C21H25F3N4O5 — CID 130180043

IUPACN-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NC[C@@H]2COCCN2C(=O)C2CCOCC2)cc1
InChIInChI=1S/C21H25F3N4O5/c22-21(23,24)20(31)27-17(25)13-1-3-14(4-2-13)18(29)26-11-16-12-33-10-7-28(16)19(30)15-5-8-32-9-6-15/h1-4,15-16H,5-12H2,(H,26,29)(H2,25,27,31)/t16-/m1/s1
InChIKeyOEBQIHBXVOJXKM-MRXNPFEDSA-N
MW470.45 g/mol
LogP0.86
Rot. Bonds5

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

N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (PubChem CID 130180043) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
PubChem CID130180043
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC NameN-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc(C(=O)NC[C@@H]2COCCN2C(=O)C2CCOCC2)cc1
InChIInChI=1S/C21H25F3N4O5/c22-21(23,24)20(31)27-17(25)13-1-3-14(4-2-13)18(29)26-11-16-12-33-10-7-28(16)19(30)15-5-8-32-9-6-15/h1-4,15-16H,5-12H2,(H,26,29)(H2,25,27,31)/t16-/m1/s1
InChIKeyOEBQIHBXVOJXKM-MRXNPFEDSA-N
XLogP0.86
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The IUPAC name of N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (CID 130180043) is N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The canonical SMILES for N-[[(3R)-4-(oxane-4-carbonyl)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)NC[C@@H]2COCCN2C(=O)C2CCOCC2)cc1.
What is the InChIKey of N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The InChIKey is OEBQIHBXVOJXKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c22-21(23,24)20(31)27-17(25)13-1-3-14(4-2-13)18(29)26-11-16-12-33-10-7-28(16)19(30)15-5-8-32-9-6-15/h1-4,15-16H,5-12H2,(H,26,29)(H2,25,27,31)/t16-/m1/s1.
What are the key properties of N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide has a molecular weight of 470.45 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is sourced from PubChem (CID 130180043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).