N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide

C36H41Cl2N3O2 — CID 67566786

IUPACN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1)C1CC1
InChIInChI=1S/C36H41Cl2N3O2/c37-30-17-16-28(24-31(30)38)32(25-33(40-20-8-3-9-21-40)34(42)26-10-4-1-5-11-26)41-22-18-36(19-23-41,29-12-6-2-7-13-29)39-35(43)27-14-15-27/h1-2,4-7,10-13,16-17,24,27,32-33H,3,8-9,14-15,18-23,25H2,(H,39,43)
InChIKeyPUIBICHWDXHETH-UHFFFAOYSA-N
MW618.65 g/mol
LogP7.68
Rot. Bonds10

About N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide

N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide (PubChem CID 67566786) has the molecular formula C36H41Cl2N3O2 and a molecular weight of 618.65 g/mol. Its IUPAC name is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide
PubChem CID67566786
Molecular FormulaC36H41Cl2N3O2
Molecular Weight618.65 g/mol
Exact Mass617.26
IUPAC NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1)C1CC1
InChIInChI=1S/C36H41Cl2N3O2/c37-30-17-16-28(24-31(30)38)32(25-33(40-20-8-3-9-21-40)34(42)26-10-4-1-5-11-26)41-22-18-36(19-23-41,29-12-6-2-7-13-29)39-35(43)27-14-15-27/h1-2,4-7,10-13,16-17,24,27,32-33H,3,8-9,14-15,18-23,25H2,(H,39,43)
InChIKeyPUIBICHWDXHETH-UHFFFAOYSA-N
XLogP7.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methanesulfonamide;hydrochloride
CID 67566765
N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
CID 67565856
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
CID 67565720
N-[1-[1-(3,4-dichlorophenyl)-3-piperidin-3-ylpropyl]-4-phenylpiperidin-4-yl]-2,2-dimethylpropanamide;hydrochloride
CID 67565192
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
CID 22129672
3-(azepan-1-yl)-3-(3,4-dichlorophenyl)propanoic acid
CID 64526745
N-(1-phenylcyclobutyl)piperidine-4-carboxamide
CID 110482320
3,4-dichloro-N-(1-phenylcyclopropyl)benzamide
CID 110444165
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate
CID 57032038
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide (CID 67566786) is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide is O=C(NC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1)C1CC1.
What is the InChIKey of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is PUIBICHWDXHETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N3O2/c37-30-17-16-28(24-31(30)38)32(25-33(40-20-8-3-9-21-40)34(42)26-10-4-1-5-11-26)41-22-18-36(19-23-41,29-12-6-2-7-13-29)39-35(43)27-14-15-27/h1-2,4-7,10-13,16-17,24,27,32-33H,3,8-9,14-15,18-23,25H2,(H,39,43).
What are the key properties of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide?
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 618.65 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 67566786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).