2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

C32H34ClIN4O2 — CID 69040605

IUPAC2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
SMILESN#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NC4CCN(C(I)c5ccccc5)CC4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C32H34ClIN4O2/c33-30-20-28(40-27-14-16-37(17-15-27)22-24-8-6-23(21-35)7-9-24)10-11-29(30)32(39)36-26-12-18-38(19-13-26)31(34)25-4-2-1-3-5-25/h1-11,20,26-27,31H,12-19,22H2,(H,36,39)
InChIKeyQHHXPCQTMISZHZ-UHFFFAOYSA-N
MW669.01 g/mol
LogP6.58
Rot. Bonds8

About 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide

2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (PubChem CID 69040605) has the molecular formula C32H34ClIN4O2 and a molecular weight of 669.01 g/mol. Its IUPAC name is 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
PubChem CID69040605
Molecular FormulaC32H34ClIN4O2
Molecular Weight669.01 g/mol
Exact Mass668.14
IUPAC Name2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
SMILESN#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NC4CCN(C(I)c5ccccc5)CC4)c(Cl)c3)CC2)cc1
InChIInChI=1S/C32H34ClIN4O2/c33-30-20-28(40-27-14-16-37(17-15-27)22-24-8-6-23(21-35)7-9-24)10-11-29(30)32(39)36-26-12-18-38(19-13-26)31(34)25-4-2-1-3-5-25/h1-11,20,26-27,31H,12-19,22H2,(H,36,39)
InChIKeyQHHXPCQTMISZHZ-UHFFFAOYSA-N
XLogP6.58
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.01
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide (CID 69040605) is 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is N#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NC4CCN(C(I)c5ccccc5)CC4)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
The InChIKey is QHHXPCQTMISZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClIN4O2/c33-30-20-28(40-27-14-16-37(17-15-27)22-24-8-6-23(21-35)7-9-24)10-11-29(30)32(39)36-26-12-18-38(19-13-26)31(34)25-4-2-1-3-5-25/h1-11,20,26-27,31H,12-19,22H2,(H,36,39).
What are the key properties of 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide?
2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide has a molecular weight of 669.01 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 69040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).