2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide

C21H22ClF3N2O2 — CID 87695964

IUPAC2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[N+]1([O-])CCCCC1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O2/c1-27(29)13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)
InChIKeyDALKKUPDCHRELN-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.33
Rot. Bonds4

About 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide (PubChem CID 87695964) has the molecular formula C21H22ClF3N2O2 and a molecular weight of 426.87 g/mol. Its IUPAC name is 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
PubChem CID87695964
Molecular FormulaC21H22ClF3N2O2
Molecular Weight426.87 g/mol
Exact Mass426.13
IUPAC Name2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
SMILESC[N+]1([O-])CCCCC1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C21H22ClF3N2O2/c1-27(29)13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)
InChIKeyDALKKUPDCHRELN-UHFFFAOYSA-N
XLogP5.33
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide (CID 87695964) is 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide is C[N+]1([O-])CCCCC1C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DALKKUPDCHRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O2/c1-27(29)13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 426.87 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methyl-1-oxidopiperidin-1-ium-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87695964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).