1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

C23H23Cl2N5O3 — CID 164950691

About 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea

1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (PubChem CID 164950691) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
• PubChem CID: 164950691
• Molecular Formula: C23H23Cl2N5O3
• Molecular Weight: 488.38 g/mol
• Exact Mass: 487.12
• IUPAC Name: 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea
• SMILES: COc1ccc(Oc2ccnc(N3CCC(NC(=O)Nc4cccnc4)CC3)c2Cl)cc1Cl
• InChI: InChI=1S/C23H23Cl2N5O3/c1-32-19-5-4-17(13-18(19)24)33-20-6-10-27-22(21(20)25)30-11-7-15(8-12-30)28-23(31)29-16-3-2-9-26-14-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H2,28,29,31)
• InChIKey: DDYJGLCEMDUGIC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?

The IUPAC name of 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea (CID 164950691) is 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea.

What is the SMILES notation for 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?

The canonical SMILES for 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is COc1ccc(Oc2ccnc(N3CCC(NC(=O)Nc4cccnc4)CC3)c2Cl)cc1Cl.

What is the InChIKey of 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?

The InChIKey is DDYJGLCEMDUGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c1-32-19-5-4-17(13-18(19)24)33-20-6-10-27-22(21(20)25)30-11-7-15(8-12-30)28-23(31)29-16-3-2-9-26-14-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H2,28,29,31).

What are the key properties of 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea?

1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea has a molecular weight of 488.38 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-chloro-4-(3-chloro-4-methoxyphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 164950691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).