N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide

C24H21F3N4O2 — CID 71544132

IUPACN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccnnc1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-9-22(28-15-19)33-21-3-1-2-17(13-21)12-16-4-7-20(8-5-16)31-23(32)18-10-11-29-30-14-18/h1-3,6,9-15,20H,4-5,7-8H2,(H,31,32)/b16-12-
InChIKeyPVVXIGARRDVQNE-VBKFSLOCSA-N
MW454.45 g/mol
LogP5.44
Rot. Bonds5

About N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide

N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide (PubChem CID 71544132) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide
PubChem CID71544132
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccnnc1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-9-22(28-15-19)33-21-3-1-2-17(13-21)12-16-4-7-20(8-5-16)31-23(32)18-10-11-29-30-14-18/h1-3,6,9-15,20H,4-5,7-8H2,(H,31,32)/b16-12-
InChIKeyPVVXIGARRDVQNE-VBKFSLOCSA-N
XLogP5.44
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide?
The IUPAC name of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide (CID 71544132) is N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccnnc1.
What is the InChIKey of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide?
The InChIKey is PVVXIGARRDVQNE-VBKFSLOCSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-9-22(28-15-19)33-21-3-1-2-17(13-21)12-16-4-7-20(8-5-16)31-23(32)18-10-11-29-30-14-18/h1-3,6,9-15,20H,4-5,7-8H2,(H,31,32)/b16-12-.
What are the key properties of N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide?
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridazine-4-carboxamide is sourced from PubChem (CID 71544132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).