2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide

C20H19ClF6N3O+ — CID 4605251

IUPAC2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide
SMILESO=C(NC([NH+]1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/p+1
InChIKeyXKDMDKUZJRMUPB-UHFFFAOYSA-O
MW466.83 g/mol
LogP4.10
Rot. Bonds4

About 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide

2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide (PubChem CID 4605251) has the molecular formula C20H19ClF6N3O+ and a molecular weight of 466.83 g/mol. Its IUPAC name is 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide
PubChem CID4605251
Molecular FormulaC20H19ClF6N3O+
Molecular Weight466.83 g/mol
Exact Mass466.11
IUPAC Name2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide
SMILESO=C(NC([NH+]1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/p+1
InChIKeyXKDMDKUZJRMUPB-UHFFFAOYSA-O
XLogP4.10
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide (CID 4605251) is 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide is O=C(NC([NH+]1CCCCC1c1cccnc1)(C(F)(F)F)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide?
The InChIKey is XKDMDKUZJRMUPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClF6N3O/c21-15-8-2-1-7-14(15)17(31)29-18(19(22,23)24,20(25,26)27)30-11-4-3-9-16(30)13-6-5-10-28-12-13/h1-2,5-8,10,12,16H,3-4,9,11H2,(H,29,31)/p+1.
What are the key properties of 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide?
2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide has a molecular weight of 466.83 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridin-3-ylpiperidin-1-ium-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 4605251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).