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

C32H35Cl2N3O2 — CID 11657014

IUPACcis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H35Cl2N3O2/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38)/t27-,32+/m1/s1
InChIKeyDGLDUQZIRFLLRH-ZUKKLESISA-N
MW564.56 g/mol
LogP6.04
Rot. Bonds8

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

cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 11657014) has the molecular formula C32H35Cl2N3O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID11657014
Molecular FormulaC32H35Cl2N3O2
Molecular Weight564.56 g/mol
Exact Mass563.21
IUPAC Namecis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H35Cl2N3O2/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38)/t27-,32+/m1/s1
InChIKeyDGLDUQZIRFLLRH-ZUKKLESISA-N
XLogP6.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (CID 11657014) is cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(C[C@H]2C[C@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is DGLDUQZIRFLLRH-ZUKKLESISA-N. The full InChI is InChI=1S/C32H35Cl2N3O2/c1-23(38)35-31(25-11-7-4-8-12-25)15-17-37(18-16-31)22-27-20-32(27,26-13-14-28(33)29(34)19-26)30(39)36(2)21-24-9-5-3-6-10-24/h3-14,19,27H,15-18,20-22H2,1-2H3,(H,35,38)/t27-,32+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11657014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).