5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide

C38H41Cl2N3O2 — CID 139707533

IUPAC5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCC(C(=O)NC(Cc2ccccc2)c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C38H41Cl2N3O2/c1-28(44)42-38(31-17-9-4-10-18-31)22-25-43(26-23-38)24-12-20-33(32-19-11-21-34(39)36(32)40)37(45)41-35(30-15-7-3-8-16-30)27-29-13-5-2-6-14-29/h2-11,13-19,21,33,35H,12,20,22-27H2,1H3,(H,41,45)(H,42,44)
InChIKeyNKTHQLKLOYSDPW-UHFFFAOYSA-N
MW642.67 g/mol
LogP8.08
Rot. Bonds12

About 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide

5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide (PubChem CID 139707533) has the molecular formula C38H41Cl2N3O2 and a molecular weight of 642.67 g/mol. Its IUPAC name is 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide.

Molecular Properties

Compound Name5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide
PubChem CID139707533
Molecular FormulaC38H41Cl2N3O2
Molecular Weight642.67 g/mol
Exact Mass641.26
IUPAC Name5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCCC(C(=O)NC(Cc2ccccc2)c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C38H41Cl2N3O2/c1-28(44)42-38(31-17-9-4-10-18-31)22-25-43(26-23-38)24-12-20-33(32-19-11-21-34(39)36(32)40)37(45)41-35(30-15-7-3-8-16-30)27-29-13-5-2-6-14-29/h2-11,13-19,21,33,35H,12,20,22-27H2,1H3,(H,41,45)(H,42,44)
InChIKeyNKTHQLKLOYSDPW-UHFFFAOYSA-N
XLogP8.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
CID 54080014
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
CID 139692332
N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride
CID 19692454
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 18930314
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
N-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 110221442
N-[1-benzyl-4-(3-pyrrol-1-ylphenyl)piperidin-4-yl]acetamide
CID 143477247
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide?
The IUPAC name of 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide (CID 139707533) is 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide.
What is the SMILES notation for 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide?
The canonical SMILES for 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide is CC(=O)NC1(c2ccccc2)CCN(CCCC(C(=O)NC(Cc2ccccc2)c2ccccc2)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide?
The InChIKey is NKTHQLKLOYSDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N3O2/c1-28(44)42-38(31-17-9-4-10-18-31)22-25-43(26-23-38)24-12-20-33(32-19-11-21-34(39)36(32)40)37(45)41-35(30-15-7-3-8-16-30)27-29-13-5-2-6-14-29/h2-11,13-19,21,33,35H,12,20,22-27H2,1H3,(H,41,45)(H,42,44).
What are the key properties of 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide?
5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide has a molecular weight of 642.67 g/mol, XLogP of 8.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(2,3-dichlorophenyl)-N-(1,2-diphenylethyl)pentanamide is sourced from PubChem (CID 139707533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).