5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide

C21H24Cl2FN3O3 — CID 158936552

About 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide

5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 158936552) has the molecular formula C21H24Cl2FN3O3 and a molecular weight of 456.35 g/mol. Its IUPAC name is 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 158936552
• Molecular Formula: C21H24Cl2FN3O3
• Molecular Weight: 456.35 g/mol
• Exact Mass: 455.12
• IUPAC Name: 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: O=C(NN1CCC(CC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc(Cl)cn1
• InChI: InChI=1S/C21H24Cl2FN3O3/c22-15-2-6-20(25-12-15)21(29)26-27-9-7-14(8-10-27)1-3-16(28)13-30-17-4-5-18(23)19(24)11-17/h2,4-6,11-12,14,16,28H,1,3,7-10,13H2,(H,26,29)/t16-/m1/s1
• InChIKey: JJSJCSJCQFXFMQ-MRXNPFEDSA-N
• XLogP: 4.10
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.35
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide (CID 158936552) is 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide is O=C(NN1CCC(CC[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc(Cl)cn1.

What is the InChIKey of 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is JJSJCSJCQFXFMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24Cl2FN3O3/c22-15-2-6-20(25-12-15)21(29)26-27-9-7-14(8-10-27)1-3-16(28)13-30-17-4-5-18(23)19(24)11-17/h2,4-6,11-12,14,16,28H,1,3,7-10,13H2,(H,26,29)/t16-/m1/s1.

What are the key properties of 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide?

5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 456.35 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158936552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).