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

C20H21F6N3O — CID 89310502

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

1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 89310502) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• PubChem CID: 89310502
• Molecular Formula: C20H21F6N3O
• Molecular Weight: 433.40 g/mol
• Exact Mass: 433.16
• IUPAC Name: 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• SMILES: CC(C)[C@H](C)NC(=O)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C20H21F6N3O/c1-11(2)12(3)28-18(30)29-16(13-6-8-14(9-7-13)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-12,16H,1-3H3,(H2,28,29,30)/t12-,16?/m0/s1
• InChIKey: KXRPKGLFQYCJCO-HKALDPMFSA-N
• XLogP: 5.55
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.40
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 89310502) is 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

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

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

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

The InChIKey is KXRPKGLFQYCJCO-HKALDPMFSA-N. The full InChI is InChI=1S/C20H21F6N3O/c1-11(2)12(3)28-18(30)29-16(13-6-8-14(9-7-13)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-12,16H,1-3H3,(H2,28,29,30)/t12-,16?/m0/s1.

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

1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 433.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 89310502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).