N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide

C21H21F3N4O3 — CID 135433146

IUPACN-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(O)c(CNC(=O)c2ccc(C(=O)N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)16-10-13(3-5-15(16)20(31)28-7-1-2-8-28)19(30)27-11-14-9-12(18(25)26)4-6-17(14)29/h3-6,9-10,29H,1-2,7-8,11H2,(H3,25,26)(H,27,30)
InChIKeyFATGMOXHEJTOGX-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.86
Rot. Bonds5

About N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide

N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide (PubChem CID 135433146) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide
PubChem CID135433146
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide
SMILES[H]/N=C(\N)c1ccc(O)c(CNC(=O)c2ccc(C(=O)N3CCCC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)16-10-13(3-5-15(16)20(31)28-7-1-2-8-28)19(30)27-11-14-9-12(18(25)26)4-6-17(14)29/h3-6,9-10,29H,1-2,7-8,11H2,(H3,25,26)(H,27,30)
InChIKeyFATGMOXHEJTOGX-UHFFFAOYSA-N
XLogP2.86
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide (CID 135433146) is N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide is [H]/N=C(\N)c1ccc(O)c(CNC(=O)c2ccc(C(=O)N3CCCC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide?
The InChIKey is FATGMOXHEJTOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)16-10-13(3-5-15(16)20(31)28-7-1-2-8-28)19(30)27-11-14-9-12(18(25)26)4-6-17(14)29/h3-6,9-10,29H,1-2,7-8,11H2,(H3,25,26)(H,27,30).
What are the key properties of N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide?
N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide has a molecular weight of 434.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-carbamimidoyl-2-hydroxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135433146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).