N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C27H29F3N6O3 — CID 138727221

About N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727221) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138727221
• Molecular Formula: C27H29F3N6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(C)(C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(CCCO)n2)cc1
• InChI: InChI=1S/C27H29F3N6O3/c1-26(2,3)18-6-8-19(9-7-18)36-14-21(20(35-36)5-4-12-37)33-24(38)22-15-39-25(34-22)17-10-11-31-23(13-17)32-16-27(28,29)30/h6-11,13-15,37H,4-5,12,16H2,1-3H3,(H,31,32)(H,33,38)
• InChIKey: XIBBBINEWGKCOW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 118.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727221) is N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(CCCO)n2)cc1.

What is the InChIKey of N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is XIBBBINEWGKCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-26(2,3)18-6-8-19(9-7-18)36-14-21(20(35-36)5-4-12-37)33-24(38)22-15-39-25(34-22)17-10-11-31-23(13-17)32-16-27(28,29)30/h6-11,13-15,37H,4-5,12,16H2,1-3H3,(H,31,32)(H,33,38).

What are the key properties of N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-tert-butylphenyl)-3-(3-hydroxypropyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).