4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide

C25H21FN4O2 — CID 142175200

IUPAC4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)C
InChIInChI=1S/C25H21FN4O2/c1-4-16-9-12-18(13-10-16)28-25(32)20-7-5-6-8-22(20)29-24(31)19-14-11-17(15-21(19)26)23(27)30(2)3/h1,5-15,27H,2-3H3,(H,28,32)(H,29,31)/b27-23-
InChIKeyFGYADJAQZTYAEO-VYIQYICTSA-N
MW428.47 g/mol
LogP4.20
Rot. Bonds5

About 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide

4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 142175200) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID142175200
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC Name4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)C
InChIInChI=1S/C25H21FN4O2/c1-4-16-9-12-18(13-10-16)28-25(32)20-7-5-6-8-22(20)29-24(31)19-14-11-17(15-21(19)26)23(27)30(2)3/h1,5-15,27H,2-3H3,(H,28,32)(H,29,31)/b27-23-
InChIKeyFGYADJAQZTYAEO-VYIQYICTSA-N
XLogP4.20
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 142175164
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10206282
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
N-[2-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 90920317
2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
CID 89387222
4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
CID 158897854
N-(5-bromo-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-methylbenzamide
CID 18728047
4-(aziridine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
CID 158509386
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941

Frequently Asked Questions

What is the IUPAC name of 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide (CID 142175200) is 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N(C)C.
What is the InChIKey of 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is FGYADJAQZTYAEO-VYIQYICTSA-N. The full InChI is InChI=1S/C25H21FN4O2/c1-4-16-9-12-18(13-10-16)28-25(32)20-7-5-6-8-22(20)29-24(31)19-14-11-17(15-21(19)26)23(27)30(2)3/h1,5-15,27H,2-3H3,(H,28,32)(H,29,31)/b27-23-.
What are the key properties of 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide?
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 428.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 142175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).