[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate

C31H28Cl2F6N2O3 — CID 162547082

IUPAC[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate
SMILES[H]/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H28Cl2F6N2O3/c32-25-7-6-19(16-26(25)33)24(8-11-41-12-9-29(43,10-13-41)21-4-2-1-3-5-21)27(40)18-44-28(42)20-14-22(30(34,35)36)17-23(15-20)31(37,38)39/h1-7,14-17,24,40,43H,8-13,18H2/b40-27+
InChIKeyNHZDDVNHHZCVFQ-WOQJSSNBSA-N
MW661.47 g/mol
LogP8.37
Rot. Bonds9

About [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate

[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 162547082) has the molecular formula C31H28Cl2F6N2O3 and a molecular weight of 661.47 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID162547082
Molecular FormulaC31H28Cl2F6N2O3
Molecular Weight661.47 g/mol
Exact Mass660.14
IUPAC Name[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate
SMILES[H]/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H28Cl2F6N2O3/c32-25-7-6-19(16-26(25)33)24(8-11-41-12-9-29(43,10-13-41)21-4-2-1-3-5-21)27(40)18-44-28(42)20-14-22(30(34,35)36)17-23(15-20)31(37,38)39/h1-7,14-17,24,40,43H,8-13,18H2/b40-27+
InChIKeyNHZDDVNHHZCVFQ-WOQJSSNBSA-N
XLogP8.37
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.47
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate (CID 162547082) is [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate is [H]/N=C(\COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is NHZDDVNHHZCVFQ-WOQJSSNBSA-N. The full InChI is InChI=1S/C31H28Cl2F6N2O3/c32-25-7-6-19(16-26(25)33)24(8-11-41-12-9-29(43,10-13-41)21-4-2-1-3-5-21)27(40)18-44-28(42)20-14-22(30(34,35)36)17-23(15-20)31(37,38)39/h1-7,14-17,24,40,43H,8-13,18H2/b40-27+.
What are the key properties of [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate?
[3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 661.47 g/mol, XLogP of 8.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-iminopentyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 162547082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).