6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide

C23H23Cl2FN4O3 — CID 146458161

About 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide

6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide (PubChem CID 146458161) has the molecular formula C23H23Cl2FN4O3 and a molecular weight of 493.37 g/mol. Its IUPAC name is 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
• PubChem CID: 146458161
• Molecular Formula: C23H23Cl2FN4O3
• Molecular Weight: 493.37 g/mol
• Exact Mass: 492.11
• IUPAC Name: 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide
• SMILES: O=C(NN1CCN(C[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
• InChI: InChI=1S/C23H23Cl2FN4O3/c24-16-2-6-21-15(11-16)1-5-22(27-21)23(32)28-30-9-7-29(8-10-30)13-17(31)14-33-18-3-4-19(25)20(26)12-18/h1-6,11-12,17,31H,7-10,13-14H2,(H,28,32)/t17-/m1/s1
• InChIKey: OOHNNNJXHAZGCG-QGZVFWFLSA-N
• XLogP: 3.38
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide (CID 146458161) is 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide is O=C(NN1CCN(C[C@@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.

What is the InChIKey of 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide?

The InChIKey is OOHNNNJXHAZGCG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O3/c24-16-2-6-21-15(11-16)1-5-22(27-21)23(32)28-30-9-7-29(8-10-30)13-17(31)14-33-18-3-4-19(25)20(26)12-18/h1-6,11-12,17,31H,7-10,13-14H2,(H,28,32)/t17-/m1/s1.

What are the key properties of 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide?

6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide has a molecular weight of 493.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146458161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).