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

About 4-[4-[3-[2-chloro-3-[3-(dimethylamino)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-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138463250) has the molecular formula C27H30ClF3N6O3 and a molecular weight of 579.02 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[3-(dimethylamino)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-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
PubChem CID	138463250
Molecular Formula	C27H30ClF3N6O3
Molecular Weight	579.02 g/mol
Exact Mass	578.20
IUPAC Name	4-[4-[3-[2-chloro-3-[3-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
SMILES	CN(C)CCCOc1cccc(-c2noc(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl
InChI	InChI=1S/C27H30ClF3N6O3/c1-26(2,38)10-14-37-24(27(29,30)31)18(16-34-37)23-20(25-32-11-6-12-33-25)22(35-40-23)17-8-5-9-19(21(17)28)39-15-7-13-36(3)4/h5-6,8-9,11-12,16,38H,7,10,13-15H2,1-4H3
InChIKey	MJBHHWHVIORVPZ-UHFFFAOYSA-N
XLogP	5.83
TPSA	102.33 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[3-(dimethylamino)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-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138463250) is 4-[4-[3-[2-chloro-3-[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CN(C)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-(dimethylamino)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is MJBHHWHVIORVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3/c1-26(2,38)10-14-37-24(27(29,30)31)18(16-34-37)23-20(25-32-11-6-12-33-25)22(35-40-23)17-8-5-9-19(21(17)28)39-15-7-13-36(3)4/h5-6,8-9,11-12,16,38H,7,10,13-15H2,1-4H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[3-(dimethylamino)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-(dimethylamino)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 579.02 g/mol, XLogP of 5.83, 11 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-(dimethylamino)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 138463250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).