N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide

C31H33Cl2N5O2 — CID 18930314

IUPACN-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(c2ccc(Cl)c(Cl)c2)C(O)c2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C31H33Cl2N5O2/c1-22(39)35-31(24-8-4-2-5-9-24)15-18-37(19-16-31)17-14-26(23-12-13-27(32)28(33)20-23)30(40)29-21-34-36-38(29)25-10-6-3-7-11-25/h2-13,20-21,26,30,40H,14-19H2,1H3,(H,35,39)
InChIKeyICBDDFCIXQHXLP-UHFFFAOYSA-N
MW578.54 g/mol
LogP5.91
Rot. Bonds9

About N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 18930314) has the molecular formula C31H33Cl2N5O2 and a molecular weight of 578.54 g/mol. Its IUPAC name is N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide
PubChem CID18930314
Molecular FormulaC31H33Cl2N5O2
Molecular Weight578.54 g/mol
Exact Mass577.20
IUPAC NameN-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC(c2ccc(Cl)c(Cl)c2)C(O)c2cnnn2-c2ccccc2)CC1
InChIInChI=1S/C31H33Cl2N5O2/c1-22(39)35-31(24-8-4-2-5-9-24)15-18-37(19-16-31)17-14-26(23-12-13-27(32)28(33)20-23)30(40)29-21-34-36-38(29)25-10-6-3-7-11-25/h2-13,20-21,26,30,40H,14-19H2,1H3,(H,35,39)
InChIKeyICBDDFCIXQHXLP-UHFFFAOYSA-N
XLogP5.91
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-ol
CID 18930317
[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
CID 54080014
2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
CID 139692332
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
CID 22873117
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-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
2-[2-[1-[4-acetyloxy-3-(3,4-dichlorophenyl)-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 67638423
N-[1-[2-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 67013731

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide (CID 18930314) is N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC(c2ccc(Cl)c(Cl)c2)C(O)c2cnnn2-c2ccccc2)CC1.
What is the InChIKey of N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide?
The InChIKey is ICBDDFCIXQHXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O2/c1-22(39)35-31(24-8-4-2-5-9-24)15-18-37(19-16-31)17-14-26(23-12-13-27(32)28(33)20-23)30(40)29-21-34-36-38(29)25-10-6-3-7-11-25/h2-13,20-21,26,30,40H,14-19H2,1H3,(H,35,39).
What are the key properties of N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide?
N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 578.54 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 18930314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).