N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide

C27H30F3N3O2 — CID 172916663

IUPACN-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide
SMILESC/C(=N\C(=N/O)c1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)C2CCCC2)C1
InChIInChI=1S/C27H30F3N3O2/c1-18(31-25(32-35)20-7-3-2-4-8-20)22-15-23(19-11-13-24(14-12-19)27(28,29)30)17-33(16-22)26(34)21-9-5-6-10-21/h2-4,7-8,11-14,21-23,35H,5-6,9-10,15-17H2,1H3/b31-18+,32-25-
InChIKeyLJBRBPFBLSPIAJ-JWCXZZOKSA-N
MW485.55 g/mol
LogP6.12
Rot. Bonds4

About N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide

N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide (PubChem CID 172916663) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide
PubChem CID172916663
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC NameN-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide
SMILESC/C(=N\C(=N/O)c1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)C2CCCC2)C1
InChIInChI=1S/C27H30F3N3O2/c1-18(31-25(32-35)20-7-3-2-4-8-20)22-15-23(19-11-13-24(14-12-19)27(28,29)30)17-33(16-22)26(34)21-9-5-6-10-21/h2-4,7-8,11-14,21-23,35H,5-6,9-10,15-17H2,1H3/b31-18+,32-25-
InChIKeyLJBRBPFBLSPIAJ-JWCXZZOKSA-N
XLogP6.12
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide (CID 172916663) is N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide is C/C(=N\C(=N/O)c1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)CN(C(=O)C2CCCC2)C1.
What is the InChIKey of N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LJBRBPFBLSPIAJ-JWCXZZOKSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-18(31-25(32-35)20-7-3-2-4-8-20)22-15-23(19-11-13-24(14-12-19)27(28,29)30)17-33(16-22)26(34)21-9-5-6-10-21/h2-4,7-8,11-14,21-23,35H,5-6,9-10,15-17H2,1H3/b31-18+,32-25-.
What are the key properties of N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide?
N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide has a molecular weight of 485.55 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclopentanecarbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethylidene]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 172916663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).