N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

C26H21ClF3N5O3 — CID 134278880

IUPACN-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2cn3nc(Cl)ccc3n2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H21ClF3N5O3/c27-22-10-11-23-31-20(15-35(23)33-22)25(37)34-13-12-19(18(14-34)16-6-2-1-3-7-16)32-24(36)17-8-4-5-9-21(17)38-26(28,29)30/h1-11,15,18-19H,12-14H2,(H,32,36)/t18-,19-/m1/s1
InChIKeyVYNJPDXTGCPWBP-RTBURBONSA-N
MW543.93 g/mol
LogP4.71
Rot. Bonds5

About N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 134278880) has the molecular formula C26H21ClF3N5O3 and a molecular weight of 543.93 g/mol. Its IUPAC name is N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
PubChem CID134278880
Molecular FormulaC26H21ClF3N5O3
Molecular Weight543.93 g/mol
Exact Mass543.13
IUPAC NameN-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2cn3nc(Cl)ccc3n2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H21ClF3N5O3/c27-22-10-11-23-31-20(15-35(23)33-22)25(37)34-13-12-19(18(14-34)16-6-2-1-3-7-16)32-24(36)17-8-4-5-9-21(17)38-26(28,29)30/h1-11,15,18-19H,12-14H2,(H,32,36)/t18-,19-/m1/s1
InChIKeyVYNJPDXTGCPWBP-RTBURBONSA-N
XLogP4.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.93
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide (CID 134278880) is N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is O=C(N[C@@H]1CCN(C(=O)c2cn3nc(Cl)ccc3n2)C[C@@H]1c1ccccc1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is VYNJPDXTGCPWBP-RTBURBONSA-N. The full InChI is InChI=1S/C26H21ClF3N5O3/c27-22-10-11-23-31-20(15-35(23)33-22)25(37)34-13-12-19(18(14-34)16-6-2-1-3-7-16)32-24(36)17-8-4-5-9-21(17)38-26(28,29)30/h1-11,15,18-19H,12-14H2,(H,32,36)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide?
N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 543.93 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(6-chloroimidazo[1,2-b]pyridazine-2-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134278880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).