N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide

C24H21F3N4O3 — CID 134278781

IUPACN-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccnnc2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-9-5-4-8-18(21)22(32)30-20-11-13-31(23(33)17-10-12-28-29-14-17)15-19(20)16-6-2-1-3-7-16/h1-10,12,14,19-20H,11,13,15H2,(H,30,32)/t19-,20-/m1/s1
InChIKeyKZGIZPMKRFDRRY-WOJBJXKFSA-N
MW470.45 g/mol
LogP3.80
Rot. Bonds5

About N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278781) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278781
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC NameN-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2ccnnc2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-9-5-4-8-18(21)22(32)30-20-11-13-31(23(33)17-10-12-28-29-14-17)15-19(20)16-6-2-1-3-7-16/h1-10,12,14,19-20H,11,13,15H2,(H,30,32)/t19-,20-/m1/s1
InChIKeyKZGIZPMKRFDRRY-WOJBJXKFSA-N
XLogP3.80
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278781) is N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide is O=C(N[C@@H]1CCN(C(=O)c2ccnnc2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is KZGIZPMKRFDRRY-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-9-5-4-8-18(21)22(32)30-20-11-13-31(23(33)17-10-12-28-29-14-17)15-19(20)16-6-2-1-3-7-16/h1-10,12,14,19-20H,11,13,15H2,(H,30,32)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 470.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-phenyl-1-(pyridazine-4-carbonyl)piperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).