1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H25F3N4O4S — CID 159703021

About 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159703021) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159703021
• Molecular Formula: C22H25F3N4O4S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)CC2CC2)cnc1N1CCCOCC1
• InChI: InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-3-1-4-17(11-16)27-21(30)28-19-12-18(34(31,32)14-15-5-6-15)13-26-20(19)29-7-2-9-33-10-8-29/h1,3-4,11-13,15H,2,5-10,14H2,(H2,27,28,30)
• InChIKey: MXWDKHWERJPWIY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 159703021) is 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)CC2CC2)cnc1N1CCCOCC1.

What is the InChIKey of 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is MXWDKHWERJPWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-3-1-4-17(11-16)27-21(30)28-19-12-18(34(31,32)14-15-5-6-15)13-26-20(19)29-7-2-9-33-10-8-29/h1,3-4,11-13,15H,2,5-10,14H2,(H2,27,28,30).

What are the key properties of 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 498.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(cyclopropylmethylsulfonyl)-2-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159703021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).