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

C33H37Cl2N3O2 — CID 11685645

IUPACcis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H37Cl2N3O2/c1-24(39)37(3)32(26-12-8-5-9-13-26)16-18-38(19-17-32)23-28-21-33(28,27-14-15-29(34)30(35)20-27)31(40)36(2)22-25-10-6-4-7-11-25/h4-15,20,28H,16-19,21-23H2,1-3H3/t28-,33+/m0/s1
InChIKeyBAOSJUSHNIOEOW-QPQHGXMVSA-N
MW578.58 g/mol
LogP6.38
Rot. Bonds8

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

cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 11685645) has the molecular formula C33H37Cl2N3O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID11685645
Molecular FormulaC33H37Cl2N3O2
Molecular Weight578.58 g/mol
Exact Mass577.23
IUPAC Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H37Cl2N3O2/c1-24(39)37(3)32(26-12-8-5-9-13-26)16-18-38(19-17-32)23-28-21-33(28,27-14-15-29(34)30(35)20-27)31(40)36(2)22-25-10-6-4-7-11-25/h4-15,20,28H,16-19,21-23H2,1-3H3/t28-,33+/m0/s1
InChIKeyBAOSJUSHNIOEOW-QPQHGXMVSA-N
XLogP6.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

Saredutant
CID 104974
Osanetant
CID 219077
Ssr 146977
CID 9938990
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
CID 71717901
N-[2-(3,4-Dichloro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 9849962
1-(1-{3-[1-Benzoyl-3-(3,4-dichloro-phenyl)-piperidin-3-yl]-propyl}-4-phenyl-piperidin-4-yl)-ethanone
CID 10393390
(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
CID 11498183
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(4-chlorophenyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 11526802
(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide (CID 11685645) is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is CC(=O)N(C)C1(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)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is BAOSJUSHNIOEOW-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H37Cl2N3O2/c1-24(39)37(3)32(26-12-8-5-9-13-26)16-18-38(19-17-32)23-28-21-33(28,27-14-15-29(34)30(35)20-27)31(40)36(2)22-25-10-6-4-7-11-25/h4-15,20,28H,16-19,21-23H2,1-3H3/t28-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11685645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).