cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide

C33H39N3O3 — CID 142777867

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)NCCc3ccccc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H39N3O3/c1-25(37)35-32(27-11-7-4-8-12-27)18-21-36(22-19-32)24-29-23-33(29,28-13-15-30(39-2)16-14-28)31(38)34-20-17-26-9-5-3-6-10-26/h3-16,29H,17-24H2,1-2H3,(H,34,38)(H,35,37)/t29-,33+/m0/s1
InChIKeyRHZVTACTYOZUJN-RYCFQHDISA-N
MW525.69 g/mol
LogP4.44
Rot. Bonds10

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

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 142777867) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
PubChem CID142777867
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)NCCc3ccccc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H39N3O3/c1-25(37)35-32(27-11-7-4-8-12-27)18-21-36(22-19-32)24-29-23-33(29,28-13-15-30(39-2)16-14-28)31(38)34-20-17-26-9-5-3-6-10-26/h3-16,29H,17-24H2,1-2H3,(H,34,38)(H,35,37)/t29-,33+/m0/s1
InChIKeyRHZVTACTYOZUJN-RYCFQHDISA-N
XLogP4.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424
cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777844
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777885
1-phenyl-N-(2-phenylethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 142777853
2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
CID 68768689
N-[4-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]acetamide
CID 18524608
N-[2-(4-methoxyphenyl)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 4682158
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide (CID 142777867) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide is COc1ccc([C@]2(C(=O)NCCc3ccccc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is RHZVTACTYOZUJN-RYCFQHDISA-N. The full InChI is InChI=1S/C33H39N3O3/c1-25(37)35-32(27-11-7-4-8-12-27)18-21-36(22-19-32)24-29-23-33(29,28-13-15-30(39-2)16-14-28)31(38)34-20-17-26-9-5-3-6-10-26/h3-16,29H,17-24H2,1-2H3,(H,34,38)(H,35,37)/t29-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 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]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142777867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).