4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate

C31H31FN4O5 — CID 158897854

IUPAC4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
SMILESO.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N1CCC(C(C)=O)CC1
InChIInChI=1S/C31H29FN4O4.H2O/c1-4-20-5-8-23(9-6-20)34-31(39)26-18-24(40-3)10-12-28(26)35-30(38)25-11-7-22(17-27(25)32)29(33)36-15-13-21(14-16-36)19(2)37;/h1,5-12,17-18,21,33H,13-16H2,2-3H3,(H,34,39)(H,35,38);1H2/b33-29-;
InChIKeyHDUSEZUBKNBQML-OXLLZDOVSA-N
MW558.61 g/mol
LogP4.12
Rot. Bonds7

About 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate

4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate (PubChem CID 158897854) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate.

Molecular Properties

Compound Name4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
PubChem CID158897854
Molecular FormulaC31H31FN4O5
Molecular Weight558.61 g/mol
Exact Mass558.23
IUPAC Name4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
SMILESO.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N1CCC(C(C)=O)CC1
InChIInChI=1S/C31H29FN4O4.H2O/c1-4-20-5-8-23(9-6-20)34-31(39)26-18-24(40-3)10-12-28(26)35-30(38)25-11-7-22(17-27(25)32)29(33)36-15-13-21(14-16-36)19(2)37;/h1,5-12,17-18,21,33H,13-16H2,2-3H3,(H,34,39)(H,35,38);1H2/b33-29-;
InChIKeyHDUSEZUBKNBQML-OXLLZDOVSA-N
XLogP4.12
TPSA143.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
CID 134244076
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
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 142175200
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
2-[2-[4-(aziridine-1-carboximidoyl)-2-fluorophenyl]-2-oxoethyl]-5-chloro-N-(4-chlorophenyl)-3-methoxybenzamide
CID 159611995
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate?
The IUPAC name of 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate (CID 158897854) is 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate.
What is the SMILES notation for 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate?
The canonical SMILES for 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate is O.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(C#C)cc2)c(F)c1)N1CCC(C(C)=O)CC1.
What is the InChIKey of 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate?
The InChIKey is HDUSEZUBKNBQML-OXLLZDOVSA-N. The full InChI is InChI=1S/C31H29FN4O4.H2O/c1-4-20-5-8-23(9-6-20)34-31(39)26-18-24(40-3)10-12-28(26)35-30(38)25-11-7-22(17-27(25)32)29(33)36-15-13-21(14-16-36)19(2)37;/h1,5-12,17-18,21,33H,13-16H2,2-3H3,(H,34,39)(H,35,38);1H2/b33-29-;.
What are the key properties of 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate?
4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate has a molecular weight of 558.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate is sourced from PubChem (CID 158897854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).