1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea

C23H20F9N3O — CID 160713569

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea (PubChem CID 160713569) has the molecular formula C23H20F9N3O and a molecular weight of 525.42 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea
• PubChem CID: 160713569
• Molecular Formula: C23H20F9N3O
• Molecular Weight: 525.42 g/mol
• Exact Mass: 525.15
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea
• SMILES: NC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C23H20F9N3O/c24-21(25,26)13-3-4-17-16(8-13)19(9-18(34-17)12-1-2-12)35(20(33)36)10-11-5-14(22(27,28)29)7-15(6-11)23(30,31)32/h3-8,12,18-19,34H,1-2,9-10H2,(H2,33,36)/t18-,19-/m0/s1
• InChIKey: JNBILLUHJVMAIF-OALUTQOASA-N
• XLogP: 6.96
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.42
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea (CID 160713569) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea is NC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)Nc2ccc(C(F)(F)F)cc21.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea?

The InChIKey is JNBILLUHJVMAIF-OALUTQOASA-N. The full InChI is InChI=1S/C23H20F9N3O/c24-21(25,26)13-3-4-17-16(8-13)19(9-18(34-17)12-1-2-12)35(20(33)36)10-11-5-14(22(27,28)29)7-15(6-11)23(30,31)32/h3-8,12,18-19,34H,1-2,9-10H2,(H2,33,36)/t18-,19-/m0/s1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea has a molecular weight of 525.42 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]urea is sourced from PubChem (CID 160713569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).