N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide

C24H21F3N4O2 — CID 24965141

IUPACN-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-8-20(9-7-19)33-21-4-1-3-18(16-21)15-17-10-13-31(14-11-17)23(32)29-22-5-2-12-28-30-22/h1-9,12,15-16H,10-11,13-14H2,(H,29,30,32)
InChIKeyNXTHIMCCNPSAPF-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.00
Rot. Bonds4

About N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide

N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 24965141) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide
PubChem CID24965141
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-8-20(9-7-19)33-21-4-1-3-18(16-21)15-17-10-13-31(14-11-17)23(32)29-22-5-2-12-28-30-22/h1-9,12,15-16H,10-11,13-14H2,(H,29,30,32)
InChIKeyNXTHIMCCNPSAPF-UHFFFAOYSA-N
XLogP6.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide (CID 24965141) is N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide is O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is NXTHIMCCNPSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-8-20(9-7-19)33-21-4-1-3-18(16-21)15-17-10-13-31(14-11-17)23(32)29-22-5-2-12-28-30-22/h1-9,12,15-16H,10-11,13-14H2,(H,29,30,32).
What are the key properties of N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide?
N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 24965141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).