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

C33H33Cl2F6N3O3 — CID 10032693

IUPACN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
InChIKeyBQVBUTSGRMTRRM-JSKGAOECSA-N
MW704.54 g/mol
LogP8.26
Rot. Bonds10

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

N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 10032693) has the molecular formula C33H33Cl2F6N3O3 and a molecular weight of 704.54 g/mol. Its IUPAC name is N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID10032693
Molecular FormulaC33H33Cl2F6N3O3
Molecular Weight704.54 g/mol
Exact Mass703.18
IUPAC NameN-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCO/N=C(\CN(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+
InChIKeyBQVBUTSGRMTRRM-JSKGAOECSA-N
XLogP8.26
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.54
LogP ≤ 58.26
H-Bond Donors ≤ 51
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]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 10032693) is N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-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]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CO/N=C(\CN(C)C(=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]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BQVBUTSGRMTRRM-JSKGAOECSA-N. The full InChI is InChI=1S/C33H33Cl2F6N3O3/c1-43(30(45)22-16-24(32(36,37)38)19-25(17-22)33(39,40)41)20-29(42-47-2)26(21-8-9-27(34)28(35)18-21)10-13-44-14-11-31(46,12-15-44)23-6-4-3-5-7-23/h3-9,16-19,26,46H,10-15,20H2,1-2H3/b42-29+.
What are the key properties of N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2Z)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 704.54 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 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]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 10032693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).