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

C33H38Cl2N4O2 — CID 53319719

IUPACcis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H38Cl2N4O2/c1-37(2)31(41)36-32(25-12-8-5-9-13-25)16-18-39(19-17-32)23-27-21-33(27,26-14-15-28(34)29(35)20-26)30(40)38(3)22-24-10-6-4-7-11-24/h4-15,20,27H,16-19,21-23H2,1-3H3,(H,36,41)/t27-,33+/m0/s1
InChIKeyYHIOEKCQICQSMV-VCTRWQRLSA-N
MW593.60 g/mol
LogP6.17
Rot. Bonds8

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

cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53319719) has the molecular formula C33H38Cl2N4O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53319719
Molecular FormulaC33H38Cl2N4O2
Molecular Weight593.60 g/mol
Exact Mass592.24
IUPAC Namecis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H38Cl2N4O2/c1-37(2)31(41)36-32(25-12-8-5-9-13-25)16-18-39(19-17-32)23-27-21-33(27,26-14-15-28(34)29(35)20-26)30(40)38(3)22-24-10-6-4-7-11-24/h4-15,20,27H,16-19,21-23H2,1-3H3,(H,36,41)/t27-,33+/m0/s1
InChIKeyYHIOEKCQICQSMV-VCTRWQRLSA-N
XLogP6.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71717901
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11273015
(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-((4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl)methyl)cyclopropanecarboxamide
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(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(4-chlorophenyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
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(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014
(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-((4-(N-methylacetamido)-4-phenylpiperidin-1-yl)methyl)cyclopropanecarboxamide
CID 11685645

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide (CID 53319719) is cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide is CN(C)C(=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-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is YHIOEKCQICQSMV-VCTRWQRLSA-N. The full InChI is InChI=1S/C33H38Cl2N4O2/c1-37(2)31(41)36-32(25-12-8-5-9-13-25)16-18-39(19-17-32)23-27-21-33(27,26-14-15-28(34)29(35)20-26)30(40)38(3)22-24-10-6-4-7-11-24/h4-15,20,27H,16-19,21-23H2,1-3H3,(H,36,41)/t27-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 593.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53319719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).