1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C24H16F6N4O — CID 71487105

About 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 71487105) has the molecular formula C24H16F6N4O and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• PubChem CID: 71487105
• Molecular Formula: C24H16F6N4O
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.12
• IUPAC Name: 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• SMILES: O=C(Nc1ccnc2ccccc12)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C24H16F6N4O/c25-23(26,27)15-9-7-14(8-10-15)20(21-17(24(28,29)30)5-3-12-32-21)34-22(35)33-19-11-13-31-18-6-2-1-4-16(18)19/h1-13,20H,(H2,31,33,34,35)/t20-/m0/s1
• InChIKey: CGDIZZRKLCSXFI-FQEVSTJZSA-N
• XLogP: 6.58
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The IUPAC name of 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 71487105) is 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

What is the SMILES notation for 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The canonical SMILES for 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(Nc1ccnc2ccccc12)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.

What is the InChIKey of 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The InChIKey is CGDIZZRKLCSXFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H16F6N4O/c25-23(26,27)15-9-7-14(8-10-15)20(21-17(24(28,29)30)5-3-12-32-21)34-22(35)33-19-11-13-31-18-6-2-1-4-16(18)19/h1-13,20H,(H2,31,33,34,35)/t20-/m0/s1.

What are the key properties of 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 490.41 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 71487105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).