1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

C17H15F3N4O3 — CID 99824651

About 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea

1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (PubChem CID 99824651) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
• PubChem CID: 99824651
• Molecular Formula: C17H15F3N4O3
• Molecular Weight: 380.33 g/mol
• Exact Mass: 380.11
• IUPAC Name: 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
• SMILES: COc1cnccc1[C@H](C)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
• InChI: InChI=1S/C17H15F3N4O3/c1-9(11-5-6-21-8-14(11)26-2)22-16(25)23-10-3-4-13-12(7-10)24-15(27-13)17(18,19)20/h3-9H,1-2H3,(H2,22,23,25)/t9-/m0/s1
• InChIKey: SBJCQHWGGYITQZ-VIFPVBQESA-N
• XLogP: 4.13
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.33
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?

The IUPAC name of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea (CID 99824651) is 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea.

What is the SMILES notation for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?

The canonical SMILES for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is COc1cnccc1[C@H](C)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1.

What is the InChIKey of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?

The InChIKey is SBJCQHWGGYITQZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-9(11-5-6-21-8-14(11)26-2)22-16(25)23-10-3-4-13-12(7-10)24-15(27-13)17(18,19)20/h3-9H,1-2H3,(H2,22,23,25)/t9-/m0/s1.

What are the key properties of 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea?

1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea has a molecular weight of 380.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea is sourced from PubChem (CID 99824651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).