tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate

C30H29F3N6O5 — CID 159500921

About tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate

tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (PubChem CID 159500921) has the molecular formula C30H29F3N6O5 and a molecular weight of 610.59 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 159500921
• Molecular Formula: C30H29F3N6O5
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.22
• IUPAC Name: tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate
• SMILES: CC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5)C(=O)OC(C)(C)C)c4)n3)c(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C30H29F3N6O5/c1-17(40)19-7-9-21(10-8-19)39-15-22(25(37-39)30(31,32)33)35-26(41)23-16-43-27(36-23)20-11-12-34-24(13-20)38(14-18-5-6-18)28(42)44-29(2,3)4/h7-13,15-16,18H,5-6,14H2,1-4H3,(H,35,41)
• InChIKey: PUOWGNXZHXBQQA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 132.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate (CID 159500921) is tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is CC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC5CC5)C(=O)OC(C)(C)C)c4)n3)c(C(F)(F)F)n2)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

The InChIKey is PUOWGNXZHXBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O5/c1-17(40)19-7-9-21(10-8-19)39-15-22(25(37-39)30(31,32)33)35-26(41)23-16-43-27(36-23)20-11-12-34-24(13-20)38(14-18-5-6-18)28(42)44-29(2,3)4/h7-13,15-16,18H,5-6,14H2,1-4H3,(H,35,41).

What are the key properties of tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate?

tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 610.59 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[1-(4-acetylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 159500921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).