[3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid

C26H19BrF5N5O5 — CID 130301527

About [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid

[3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid (PubChem CID 130301527) has the molecular formula C26H19BrF5N5O5 and a molecular weight of 656.36 g/mol. Its IUPAC name is [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid
• PubChem CID: 130301527
• Molecular Formula: C26H19BrF5N5O5
• Molecular Weight: 656.36 g/mol
• Exact Mass: 655.05
• IUPAC Name: [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid
• SMILES: NC(=O)c1c(F)ccc(OC(CCN(Cc2ccncn2)C(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
• InChI: InChI=1S/C26H19BrF5N5O5/c27-22-21(13-1-3-14(4-2-13)26(30,31)32)36-24(42-22)18(41-17-6-5-16(28)19(20(17)29)23(33)38)8-10-37(25(39)40)11-15-7-9-34-12-35-15/h1-7,9,12,18H,8,10-11H2,(H2,33,38)(H,39,40)
• InChIKey: GTLLVDWBRXSTGK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 144.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.36
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid?

The IUPAC name of [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid (CID 130301527) is [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid.

What is the SMILES notation for [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid?

The canonical SMILES for [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid is NC(=O)c1c(F)ccc(OC(CCN(Cc2ccncn2)C(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.

What is the InChIKey of [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid?

The InChIKey is GTLLVDWBRXSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF5N5O5/c27-22-21(13-1-3-14(4-2-13)26(30,31)32)36-24(42-22)18(41-17-6-5-16(28)19(20(17)29)23(33)38)8-10-37(25(39)40)11-15-7-9-34-12-35-15/h1-7,9,12,18H,8,10-11H2,(H2,33,38)(H,39,40).

What are the key properties of [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid?

[3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid has a molecular weight of 656.36 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 130301527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).