4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C29H34ClF3N6O3 — CID 138462983

About 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138462983) has the molecular formula C29H34ClF3N6O3 and a molecular weight of 607.08 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 138462983
• Molecular Formula: C29H34ClF3N6O3
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.23
• IUPAC Name: 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CCN(CC)CCCOc1cccc(-c2noc(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl
• InChI: InChI=1S/C29H34ClF3N6O3/c1-5-38(6-2)15-9-17-41-21-11-7-10-19(23(21)30)24-22(27-34-13-8-14-35-27)25(42-37-24)20-18-36-39(16-12-28(3,4)40)26(20)29(31,32)33/h7-8,10-11,13-14,18,40H,5-6,9,12,15-17H2,1-4H3
• InChIKey: BVQLGKNGQCTLHC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 102.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138462983) is 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CCN(CC)CCCOc1cccc(-c2noc(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl.

What is the InChIKey of 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is BVQLGKNGQCTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O3/c1-5-38(6-2)15-9-17-41-21-11-7-10-19(23(21)30)24-22(27-34-13-8-14-35-27)25(42-37-24)20-18-36-39(16-12-28(3,4)40)26(20)29(31,32)33/h7-8,10-11,13-14,18,40H,5-6,9,12,15-17H2,1-4H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 607.08 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-[3-(diethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 138462983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).