6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide

C24H25Cl2FN4O3 — CID 146458123

About 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide

6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide (PubChem CID 146458123) has the molecular formula C24H25Cl2FN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide
• PubChem CID: 146458123
• Molecular Formula: C24H25Cl2FN4O3
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide
• SMILES: O=C(NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1
• InChI: InChI=1S/C24H25Cl2FN4O3/c25-16-2-6-22-15(11-16)1-5-23(29-22)24(33)30-31-9-7-17(8-10-31)28-13-18(32)14-34-19-3-4-20(26)21(27)12-19/h1-6,11-12,17-18,28,32H,7-10,13-14H2,(H,30,33)/t18-/m0/s1
• InChIKey: CPMQSGRCSYNQNJ-SFHVURJKSA-N
• XLogP: 3.82
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide (CID 146458123) is 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide.

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

The canonical SMILES for 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide is O=C(NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.

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

The InChIKey is CPMQSGRCSYNQNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25Cl2FN4O3/c25-16-2-6-22-15(11-16)1-5-23(29-22)24(33)30-31-9-7-17(8-10-31)28-13-18(32)14-34-19-3-4-20(26)21(27)12-19/h1-6,11-12,17-18,28,32H,7-10,13-14H2,(H,30,33)/t18-/m0/s1.

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

6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide has a molecular weight of 507.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 146458123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).