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

C33H38ClN3O2 — CID 11713642

IUPACcis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H38ClN3O2/c1-25(38)36(3)32(27-12-8-5-9-13-27)18-20-37(21-19-32)24-29-22-33(29,28-14-16-30(34)17-15-28)31(39)35(2)23-26-10-6-4-7-11-26/h4-17,29H,18-24H2,1-3H3/t29-,33+/m0/s1
InChIKeyPNZARYFMWGXKJU-RYCFQHDISA-N
MW544.14 g/mol
LogP5.73
Rot. Bonds8

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

cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 11713642) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID11713642
Molecular FormulaC33H38ClN3O2
Molecular Weight544.14 g/mol
Exact Mass543.27
IUPAC Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H38ClN3O2/c1-25(38)36(3)32(27-12-8-5-9-13-27)18-20-37(21-19-32)24-29-22-33(29,28-14-16-30(34)17-15-28)31(39)35(2)23-26-10-6-4-7-11-26/h4-17,29H,18-24H2,1-3H3/t29-,33+/m0/s1
InChIKeyPNZARYFMWGXKJU-RYCFQHDISA-N
XLogP5.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
CID 67421707
1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68770758
cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine
CID 172731194
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 53320999
N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 67422420
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
1-[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
CID 67422937
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919

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-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide (CID 11713642) is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-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-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-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)cc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is PNZARYFMWGXKJU-RYCFQHDISA-N. The full InChI is InChI=1S/C33H38ClN3O2/c1-25(38)36(3)32(27-12-8-5-9-13-27)18-20-37(21-19-32)24-29-22-33(29,28-14-16-30(34)17-15-28)31(39)35(2)23-26-10-6-4-7-11-26/h4-17,29H,18-24H2,1-3H3/t29-,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-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 544.14 g/mol, XLogP of 5.73, 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-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 11713642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).