N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

C25H27F3N4O4 — CID 171924583

IUPACN-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C25H27F3N4O4/c1-24(2,18-6-4-3-5-7-18)23(35)32-12-13-36-15-19(32)14-30-21(33)17-10-8-16(9-11-17)20(29)31-22(34)25(26,27)28/h3-11,19H,12-15H2,1-2H3,(H,30,33)(H2,29,31,34)
InChIKeyICHSBFGHMLINAD-UHFFFAOYSA-N
MW504.51 g/mol
LogP2.63
Rot. Bonds6

About N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide

N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (PubChem CID 171924583) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
PubChem CID171924583
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C25H27F3N4O4/c1-24(2,18-6-4-3-5-7-18)23(35)32-12-13-36-15-19(32)14-30-21(33)17-10-8-16(9-11-17)20(29)31-22(34)25(26,27)28/h3-11,19H,12-15H2,1-2H3,(H,30,33)(H2,29,31,34)
InChIKeyICHSBFGHMLINAD-UHFFFAOYSA-N
XLogP2.63
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
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-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The IUPAC name of N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide (CID 171924583) is N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide.
What is the SMILES notation for N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The canonical SMILES for N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc(C(=O)NCC2COCCN2C(=O)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
The InChIKey is ICHSBFGHMLINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-24(2,18-6-4-3-5-7-18)23(35)32-12-13-36-15-19(32)14-30-21(33)17-10-8-16(9-11-17)20(29)31-22(34)25(26,27)28/h3-11,19H,12-15H2,1-2H3,(H,30,33)(H2,29,31,34).
What are the key properties of N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide?
N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide has a molecular weight of 504.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]-4-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide is sourced from PubChem (CID 171924583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).