cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C33H36FN3O4 — CID 53317083

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H36FN3O4/c1-23(38)35-32(25-6-4-3-5-7-25)14-16-37(17-15-32)21-27-19-33(27,26-10-13-29-30(18-26)41-22-40-29)31(39)36(2)20-24-8-11-28(34)12-9-24/h3-13,18,27H,14-17,19-22H2,1-2H3,(H,35,38)/t27-,33+/m0/s1
InChIKeyMBOZEPVQTIVTHO-VCTRWQRLSA-N
MW557.67 g/mol
LogP4.60
Rot. Bonds8

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53317083) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53317083
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C33H36FN3O4/c1-23(38)35-32(25-6-4-3-5-7-25)14-16-37(17-15-32)21-27-19-33(27,26-10-13-29-30(18-26)41-22-40-29)31(39)36(2)20-24-8-11-28(34)12-9-24/h3-13,18,27H,14-17,19-22H2,1-2H3,(H,35,38)/t27-,33+/m0/s1
InChIKeyMBOZEPVQTIVTHO-VCTRWQRLSA-N
XLogP4.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 53317083) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is MBOZEPVQTIVTHO-VCTRWQRLSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-23(38)35-32(25-6-4-3-5-7-25)14-16-37(17-15-32)21-27-19-33(27,26-10-13-29-30(18-26)41-22-40-29)31(39)36(2)20-24-8-11-28(34)12-9-24/h3-13,18,27H,14-17,19-22H2,1-2H3,(H,35,38)/t27-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53317083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).