cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide

C36H41Cl2N3O2 — CID 11498183

IUPACcis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(C(=O)N2CCCCC2)(c2ccccc2)CC1
InChIInChI=1S/C36H41Cl2N3O2/c1-39(25-27-11-5-2-6-12-27)34(43)36(29-15-16-31(37)32(38)23-29)24-30(36)26-40-21-17-35(18-22-40,28-13-7-3-8-14-28)33(42)41-19-9-4-10-20-41/h2-3,5-8,11-16,23,30H,4,9-10,17-22,24-26H2,1H3/t30-,36+/m0/s1
InChIKeyGBSQCLVMGDMQSW-RYWJPUDZSA-N
MW618.65 g/mol
LogP6.96
Rot. Bonds8

About cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 11498183) has the molecular formula C36H41Cl2N3O2 and a molecular weight of 618.65 g/mol. Its IUPAC name is cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID11498183
Molecular FormulaC36H41Cl2N3O2
Molecular Weight618.65 g/mol
Exact Mass617.26
IUPAC Namecis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(C(=O)N2CCCCC2)(c2ccccc2)CC1
InChIInChI=1S/C36H41Cl2N3O2/c1-39(25-27-11-5-2-6-12-27)34(43)36(29-15-16-31(37)32(38)23-29)24-30(36)26-40-21-17-35(18-22-40,28-13-7-3-8-14-28)33(42)41-19-9-4-10-20-41/h2-3,5-8,11-16,23,30H,4,9-10,17-22,24-26H2,1H3/t30-,36+/m0/s1
InChIKeyGBSQCLVMGDMQSW-RYWJPUDZSA-N
XLogP6.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide (CID 11498183) is cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide is CN(Cc1ccccc1)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN1CCC(C(=O)N2CCCCC2)(c2ccccc2)CC1.
What is the InChIKey of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is GBSQCLVMGDMQSW-RYWJPUDZSA-N. The full InChI is InChI=1S/C36H41Cl2N3O2/c1-39(25-27-11-5-2-6-12-27)34(43)36(29-15-16-31(37)32(38)23-29)24-30(36)26-40-21-17-35(18-22-40,28-13-7-3-8-14-28)33(42)41-19-9-4-10-20-41/h2-3,5-8,11-16,23,30H,4,9-10,17-22,24-26H2,1H3/t30-,36+/m0/s1.
What are the key properties of cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 618.65 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 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)-N-methyl-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11498183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).