4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide

C23H26ClFN4O2 — CID 78829478

IUPAC4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C23H26ClFN4O2/c24-20-7-4-8-21(25)19(20)15-29(18-9-10-18)16-22(30)27-11-13-28(14-12-27)23(31)26-17-5-2-1-3-6-17/h1-8,18H,9-16H2,(H,26,31)
InChIKeyOSTUYITVNQFCBY-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.82
Rot. Bonds6

About 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide

4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 78829478) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide
PubChem CID78829478
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C23H26ClFN4O2/c24-20-7-4-8-21(25)19(20)15-29(18-9-10-18)16-22(30)27-11-13-28(14-12-27)23(31)26-17-5-2-1-3-6-17/h1-8,18H,9-16H2,(H,26,31)
InChIKeyOSTUYITVNQFCBY-UHFFFAOYSA-N
XLogP3.82
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17432024
ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
4-[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094199
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 34719019
2-[(2-chloro-6-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 60801937
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetic acid
CID 54945915
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293560
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 34718564
4-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 18094262

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide (CID 78829478) is 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide is O=C(CN(Cc1c(F)cccc1Cl)C1CC1)N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is OSTUYITVNQFCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c24-20-7-4-8-21(25)19(20)15-29(18-9-10-18)16-22(30)27-11-13-28(14-12-27)23(31)26-17-5-2-1-3-6-17/h1-8,18H,9-16H2,(H,26,31).
What are the key properties of 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide?
4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 78829478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).