4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide

C27H29F2N5O2 — CID 142083357

IUPAC4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(CC)cn2)c(F)c1)N(C)CCCC
InChIInChI=1S/C27H29F2N5O2/c1-4-6-13-34(3)25(30)18-8-10-20(22(29)14-18)26(35)32-23-11-9-19(28)15-21(23)27(36)33-24-12-7-17(5-2)16-31-24/h7-12,14-16,30H,4-6,13H2,1-3H3,(H,32,35)(H,31,33,36)/b30-25-
InChIKeyHBRHHKDMVPOZOE-JVCXMKTPSA-N
MW493.56 g/mol
LogP5.48
Rot. Bonds9

About 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide

4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide (PubChem CID 142083357) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
PubChem CID142083357
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(CC)cn2)c(F)c1)N(C)CCCC
InChIInChI=1S/C27H29F2N5O2/c1-4-6-13-34(3)25(30)18-8-10-20(22(29)14-18)26(35)32-23-11-9-19(28)15-21(23)27(36)33-24-12-7-17(5-2)16-31-24/h7-12,14-16,30H,4-6,13H2,1-3H3,(H,32,35)(H,31,33,36)/b30-25-
InChIKeyHBRHHKDMVPOZOE-JVCXMKTPSA-N
XLogP5.48
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The IUPAC name of 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide (CID 142083357) is 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(CC)cn2)c(F)c1)N(C)CCCC.
What is the InChIKey of 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
The InChIKey is HBRHHKDMVPOZOE-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-4-6-13-34(3)25(30)18-8-10-20(22(29)14-18)26(35)32-23-11-9-19(28)15-21(23)27(36)33-24-12-7-17(5-2)16-31-24/h7-12,14-16,30H,4-6,13H2,1-3H3,(H,32,35)(H,31,33,36)/b30-25-.
What are the key properties of 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide?
4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide has a molecular weight of 493.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-butyl-N-methylcarbamimidoyl)-N-[2-[(5-ethyl-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 142083357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).