N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide

C32H31Cl2F6N3O3 — CID 10394882

IUPACN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
InChIKeyTUUDVKRGCJZJKQ-VSMKPTLZSA-N
MW690.51 g/mol
LogP7.92
Rot. Bonds10

About N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide

N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 10394882) has the molecular formula C32H31Cl2F6N3O3 and a molecular weight of 690.51 g/mol. Its IUPAC name is N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID10394882
Molecular FormulaC32H31Cl2F6N3O3
Molecular Weight690.51 g/mol
Exact Mass689.16
IUPAC NameN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCO/N=C(\CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+
InChIKeyTUUDVKRGCJZJKQ-VSMKPTLZSA-N
XLogP7.92
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.51
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide (CID 10394882) is N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide is CO/N=C(\CNC(=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 N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is TUUDVKRGCJZJKQ-VSMKPTLZSA-N. The full InChI is InChI=1S/C32H31Cl2F6N3O3/c1-46-42-28(19-41-29(44)21-15-23(31(35,36)37)18-24(16-21)32(38,39)40)25(20-7-8-26(33)27(34)17-20)9-12-43-13-10-30(45,11-14-43)22-5-3-2-4-6-22/h2-8,15-18,25,45H,9-14,19H2,1H3,(H,41,44)/b42-28+.
What are the key properties of N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 690.51 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 10394882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).