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

C33H38FN3O3 — CID 53321002

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1cccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c1
InChIInChI=1S/C33H38FN3O3/c1-24(38)35-32(26-8-5-4-6-9-26)16-18-37(19-17-32)23-28-21-33(28,27-10-7-11-30(20-27)40-3)31(39)36(2)22-25-12-14-29(34)15-13-25/h4-15,20,28H,16-19,21-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1
InChIKeyFQEMDHREFPEUDV-QPQHGXMVSA-N
MW543.68 g/mol
LogP4.88
Rot. Bonds9

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

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 53321002) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID53321002
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1cccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c1
InChIInChI=1S/C33H38FN3O3/c1-24(38)35-32(26-8-5-4-6-9-26)16-18-37(19-17-32)23-28-21-33(28,27-10-7-11-30(20-27)40-3)31(39)36(2)22-25-12-14-29(34)15-13-25/h4-15,20,28H,16-19,21-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1
InChIKeyFQEMDHREFPEUDV-QPQHGXMVSA-N
XLogP4.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-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]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (CID 53321002) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is COc1cccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)c1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is FQEMDHREFPEUDV-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-24(38)35-32(26-8-5-4-6-9-26)16-18-37(19-17-32)23-28-21-33(28,27-10-7-11-30(20-27)40-3)31(39)36(2)22-25-12-14-29(34)15-13-25/h4-15,20,28H,16-19,21-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53321002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).