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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
CID 69045875
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
N-[1-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 89260620
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526540
1-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 20794185
N-(1-benzylpiperidin-4-yl)-3,5-dichloro-2-iodobenzamide
CID 26691477
5-(4-benzylbenzoyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 122486199
2-(1-tert-butylpiperidin-4-yl)oxy-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 58456959

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).