2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one

C29H28Cl2N4O2 — CID 18930284

IUPAC2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one
SMILESO=C(c1n[nH]nc1-c1ccccc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H28Cl2N4O2/c30-24-12-11-21(19-25(24)31)23(28(36)27-26(32-34-33-27)20-7-3-1-4-8-20)13-16-35-17-14-29(37,15-18-35)22-9-5-2-6-10-22/h1-12,19,23,37H,13-18H2,(H,32,33,34)
InChIKeyWNXZZTFLAAVDPK-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.12
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one

2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one (PubChem CID 18930284) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one
PubChem CID18930284
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC Name2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one
SMILESO=C(c1n[nH]nc1-c1ccccc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H28Cl2N4O2/c30-24-12-11-21(19-25(24)31)23(28(36)27-26(32-34-33-27)20-7-3-1-4-8-20)13-16-35-17-14-29(37,15-18-35)22-9-5-2-6-10-22/h1-12,19,23,37H,13-18H2,(H,32,33,34)
InChIKeyWNXZZTFLAAVDPK-UHFFFAOYSA-N
XLogP6.12
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 67662811
[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate
CID 162547082
1-[3-(3,4-dichlorophenyl)-5-[(2,4-difluorophenyl)methoxy]-4-iminopentyl]-4-phenylpiperidin-4-ol
CID 163856889
N-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-N-methylpentanamide
CID 19029370
1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(2-phenylpyrazol-3-yl)butyl]-4-phenylpiperidin-4-ol
CID 18930317
methyl 3-[(Z)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(3,4-dichlorophenyl)-6-(4-hydroxy-4-phenylpiperidin-1-yl)hex-2-enoxy]propanoate
CID 162547086
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-fluorophenyl)butanamide
CID 174708883
4-bromo-N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-dimethoxy-N-methylbenzenesulfonamide
CID 177496089
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 155250572
N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide
CID 177490594
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
CID 22129672

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one (CID 18930284) is 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one is O=C(c1n[nH]nc1-c1ccccc1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one?
The InChIKey is WNXZZTFLAAVDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c30-24-12-11-21(19-25(24)31)23(28(36)27-26(32-34-33-27)20-7-3-1-4-8-20)13-16-35-17-14-29(37,15-18-35)22-9-5-2-6-10-22/h1-12,19,23,37H,13-18H2,(H,32,33,34).
What are the key properties of 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one?
2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one has a molecular weight of 535.48 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-(5-phenyl-2H-triazol-4-yl)butan-1-one is sourced from PubChem (CID 18930284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).