2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C32H34Cl2FN3O2 — CID 53326273

IUPAC2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-8-4-3-5-9-24)13-15-38(16-14-31)21-26-19-32(26,25-11-12-28(33)29(34)18-25)30(40)37(2)20-23-7-6-10-27(35)17-23/h3-12,17-18,26H,13-16,19-21H2,1-2H3,(H,36,39)
InChIKeyVBLXYTXLCHOLLW-UHFFFAOYSA-N
MW582.55 g/mol
LogP6.18
Rot. Bonds8

About 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53326273) has the molecular formula C32H34Cl2FN3O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53326273
Molecular FormulaC32H34Cl2FN3O2
Molecular Weight582.55 g/mol
Exact Mass581.20
IUPAC Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-8-4-3-5-9-24)13-15-38(16-14-31)21-26-19-32(26,25-11-12-28(33)29(34)18-25)30(40)37(2)20-23-7-6-10-27(35)17-23/h3-12,17-18,26H,13-16,19-21H2,1-2H3,(H,36,39)
InChIKeyVBLXYTXLCHOLLW-UHFFFAOYSA-N
XLogP6.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 53326273) is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2cccc(F)c2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is VBLXYTXLCHOLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-8-4-3-5-9-24)13-15-38(16-14-31)21-26-19-32(26,25-11-12-28(33)29(34)18-25)30(40)37(2)20-23-7-6-10-27(35)17-23/h3-12,17-18,26H,13-16,19-21H2,1-2H3,(H,36,39).
What are the key properties of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53326273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).