N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide

C31H31F3N6O3S — CID 66710813

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(SC(F)(F)F)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O3S/c32-31(33,34)44-26-7-5-24(6-8-26)43-25-13-17-40(18-14-25)30(42)28-10-9-27(37-38-28)29(41)36-23-11-15-39(16-12-23)20-22-3-1-21(19-35)2-4-22/h1-10,23,25H,11-18,20H2,(H,36,41)
InChIKeyPKZHINNMONLOBK-UHFFFAOYSA-N
MW624.69 g/mol
LogP5.04
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide (PubChem CID 66710813) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide
PubChem CID66710813
Molecular FormulaC31H31F3N6O3S
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(SC(F)(F)F)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O3S/c32-31(33,34)44-26-7-5-24(6-8-26)43-25-13-17-40(18-14-25)30(42)28-10-9-27(37-38-28)29(41)36-23-11-15-39(16-12-23)20-22-3-1-21(19-35)2-4-22/h1-10,23,25H,11-18,20H2,(H,36,41)
InChIKeyPKZHINNMONLOBK-UHFFFAOYSA-N
XLogP5.04
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide (CID 66710813) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(SC(F)(F)F)cc5)CC4)nn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide?
The InChIKey is PKZHINNMONLOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c32-31(33,34)44-26-7-5-24(6-8-26)43-25-13-17-40(18-14-25)30(42)28-10-9-27(37-38-28)29(41)36-23-11-15-39(16-12-23)20-22-3-1-21(19-35)2-4-22/h1-10,23,25H,11-18,20H2,(H,36,41).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethylsulfanyl)phenoxy]piperidine-1-carbonyl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).