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

C30H31F3N6O2 — CID 66710281

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C30H31F3N6O2/c31-30(32,33)23-5-7-25(8-6-23)41-26-13-17-39(18-14-26)28-10-9-27(36-37-28)29(40)35-24-11-15-38(16-12-24)20-22-3-1-21(19-34)2-4-22/h1-10,24,26H,11-18,20H2,(H,35,40)
InChIKeyYTSTYPROPVLXLB-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.81
Rot. Bonds7

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 66710281) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID66710281
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C30H31F3N6O2/c31-30(32,33)23-5-7-25(8-6-23)41-26-13-17-39(18-14-26)28-10-9-27(36-37-28)29(40)35-24-11-15-38(16-12-24)20-22-3-1-21(19-34)2-4-22/h1-10,24,26H,11-18,20H2,(H,35,40)
InChIKeyYTSTYPROPVLXLB-UHFFFAOYSA-N
XLogP4.81
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide (CID 66710281) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)nn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is YTSTYPROPVLXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c31-30(32,33)23-5-7-25(8-6-23)41-26-13-17-39(18-14-26)28-10-9-27(36-37-28)29(40)35-24-11-15-38(16-12-24)20-22-3-1-21(19-34)2-4-22/h1-10,24,26H,11-18,20H2,(H,35,40).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).