1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C31H29F3N8O2 — CID 162468420

About 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 162468420) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 162468420
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C31H29F3N8O2/c1-20(2)18-42(19-21-8-4-3-5-9-21)28-17-23(36-30(43)35-22-12-14-24(15-13-22)44-31(32,33)34)16-27(37-28)25-10-6-7-11-26(25)29-38-40-41-39-29/h3-17,20H,18-19H2,1-2H3,(H2,35,36,37,43)(H,38,39,40,41)
• InChIKey: WCNAKSBADVXYPD-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 162468420) is 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is WCNAKSBADVXYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-20(2)18-42(19-21-8-4-3-5-9-21)28-17-23(36-30(43)35-22-12-14-24(15-13-22)44-31(32,33)34)16-27(37-28)25-10-6-7-11-26(25)29-38-40-41-39-29/h3-17,20H,18-19H2,1-2H3,(H2,35,36,37,43)(H,38,39,40,41).

What are the key properties of 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 602.62 g/mol, XLogP of 7.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162468420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).