3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide

C23H21ClF3N3O3 — CID 42603033

IUPAC3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C23H21ClF3N3O3/c1-13(14-4-7-20(23(25,26)27)30(33)12-14)29-21(31)16-8-15(9-17(10-16)22(2,3)32)19-6-5-18(24)11-28-19/h4-13,32H,1-3H3,(H,29,31)/t13-/m1/s1
InChIKeyKVJDENFESRCAQM-CYBMUJFWSA-N
MW479.89 g/mol
LogP4.77
Rot. Bonds5

About 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide

3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide (PubChem CID 42603033) has the molecular formula C23H21ClF3N3O3 and a molecular weight of 479.89 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide
PubChem CID42603033
Molecular FormulaC23H21ClF3N3O3
Molecular Weight479.89 g/mol
Exact Mass479.12
IUPAC Name3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1
InChIInChI=1S/C23H21ClF3N3O3/c1-13(14-4-7-20(23(25,26)27)30(33)12-14)29-21(31)16-8-15(9-17(10-16)22(2,3)32)19-6-5-18(24)11-28-19/h4-13,32H,1-3H3,(H,29,31)/t13-/m1/s1
InChIKeyKVJDENFESRCAQM-CYBMUJFWSA-N
XLogP4.77
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide (CID 42603033) is 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cn2)cc(C(C)(C)O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide?
The InChIKey is KVJDENFESRCAQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF3N3O3/c1-13(14-4-7-20(23(25,26)27)30(33)12-14)29-21(31)16-8-15(9-17(10-16)22(2,3)32)19-6-5-18(24)11-28-19/h4-13,32H,1-3H3,(H,29,31)/t13-/m1/s1.
What are the key properties of 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide?
3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide has a molecular weight of 479.89 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide is sourced from PubChem (CID 42603033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).