N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C16H17F2N3O3 — CID 108974409

IUPACN-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C16H17F2N3O3/c17-12-2-1-11(9-13(12)18)19-14(23)16(3-4-16)15(24)21-7-5-20(10-22)6-8-21/h1-2,9-10H,3-8H2,(H,19,23)
InChIKeyGBSXOWTYGAVWPM-UHFFFAOYSA-N
MW337.33 g/mol
LogP0.98
Rot. Bonds4

About N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108974409) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID108974409
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC NameN-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=CN1CCN(C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C16H17F2N3O3/c17-12-2-1-11(9-13(12)18)19-14(23)16(3-4-16)15(24)21-7-5-20(10-22)6-8-21/h1-2,9-10H,3-8H2,(H,19,23)
InChIKeyGBSXOWTYGAVWPM-UHFFFAOYSA-N
XLogP0.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-formylpiperazine-1-carbonyl)-N-phenylcyclopropane-1-carboxamide
CID 108974308
1-(4-formylpiperazine-1-carbonyl)-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 108974310
1-(4-formylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 108974349
N-(3-chloro-4-methoxyphenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974343
1-(4-acetylpiperazine-1-carbonyl)-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 108974500
N-(3-chloro-4-fluorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971674
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
1-N'-(3-acetamidophenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983475
1-(4-formylpiperazine-1-carbonyl)-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 108974347
1-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108974325
1-(4-formylpiperazine-1-carbonyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 108970408
1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 108980503

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 108974409) is N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is O=CN1CCN(C(=O)C2(C(=O)Nc3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is GBSXOWTYGAVWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c17-12-2-1-11(9-13(12)18)19-14(23)16(3-4-16)15(24)21-7-5-20(10-22)6-8-21/h1-2,9-10H,3-8H2,(H,19,23).
What are the key properties of N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108974409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).