N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

C26H28ClF3N3O2S+ — CID 160920630

IUPACN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESC[N+]1(CCCC(=O)N(c2cccc(C(F)(F)F)c2)c2nc(-c3cccc(Cl)c3)cs2)CCC(O)CC1
InChIInChI=1S/C26H28ClF3N3O2S/c1-33(13-10-22(34)11-14-33)12-4-9-24(35)32(21-8-3-6-19(16-21)26(28,29)30)25-31-23(17-36-25)18-5-2-7-20(27)15-18/h2-3,5-8,15-17,22,34H,4,9-14H2,1H3/q+1
InChIKeyVRIYEBZOCBZKMP-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.53
Rot. Bonds7

About N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 160920630) has the molecular formula C26H28ClF3N3O2S+ and a molecular weight of 539.04 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID160920630
Molecular FormulaC26H28ClF3N3O2S+
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC NameN-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESC[N+]1(CCCC(=O)N(c2cccc(C(F)(F)F)c2)c2nc(-c3cccc(Cl)c3)cs2)CCC(O)CC1
InChIInChI=1S/C26H28ClF3N3O2S/c1-33(13-10-22(34)11-14-33)12-4-9-24(35)32(21-8-3-6-19(16-21)26(28,29)30)25-31-23(17-36-25)18-5-2-7-20(27)15-18/h2-3,5-8,15-17,22,34H,4,9-14H2,1H3/q+1
InChIKeyVRIYEBZOCBZKMP-UHFFFAOYSA-N
XLogP6.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 160920630) is N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is C[N+]1(CCCC(=O)N(c2cccc(C(F)(F)F)c2)c2nc(-c3cccc(Cl)c3)cs2)CCC(O)CC1.
What is the InChIKey of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is VRIYEBZOCBZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N3O2S/c1-33(13-10-22(34)11-14-33)12-4-9-24(35)32(21-8-3-6-19(16-21)26(28,29)30)25-31-23(17-36-25)18-5-2-7-20(27)15-18/h2-3,5-8,15-17,22,34H,4,9-14H2,1H3/q+1.
What are the key properties of N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 539.04 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 160920630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).