cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide

C32H35Cl2N3O2 — CID 142777906

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H35Cl2N3O2/c1-23(38)36-31(25-10-6-3-7-11-25)15-18-37(19-16-31)22-27-21-32(27,26-12-13-28(33)29(34)20-26)30(39)35-17-14-24-8-4-2-5-9-24/h2-13,20,27H,14-19,21-22H2,1H3,(H,35,39)(H,36,38)/t27-,32+/m0/s1
InChIKeyLUVZJFMTNJVIJJ-QVWWMRLHSA-N
MW564.56 g/mol
LogP5.74
Rot. Bonds9

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 142777906) has the molecular formula C32H35Cl2N3O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
PubChem CID142777906
Molecular FormulaC32H35Cl2N3O2
Molecular Weight564.56 g/mol
Exact Mass563.21
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H35Cl2N3O2/c1-23(38)36-31(25-10-6-3-7-11-25)15-18-37(19-16-31)22-27-21-32(27,26-12-13-28(33)29(34)20-26)30(39)35-17-14-24-8-4-2-5-9-24/h2-13,20,27H,14-19,21-22H2,1H3,(H,35,39)(H,36,38)/t27-,32+/m0/s1
InChIKeyLUVZJFMTNJVIJJ-QVWWMRLHSA-N
XLogP5.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
CID 67421707
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 53320999
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777885
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
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
cis-(1S,2R)-2-[[4-(2-acetamido-5-fluorophenyl)piperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777847
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919
1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 142777813

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide (CID 142777906) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is LUVZJFMTNJVIJJ-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H35Cl2N3O2/c1-23(38)36-31(25-10-6-3-7-11-25)15-18-37(19-16-31)22-27-21-32(27,26-12-13-28(33)29(34)20-26)30(39)35-17-14-24-8-4-2-5-9-24/h2-13,20,27H,14-19,21-22H2,1H3,(H,35,39)(H,36,38)/t27-,32+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142777906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).