1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide

C29H22F4N4O4 — CID 122599638

About 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide

1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 122599638) has the molecular formula C29H22F4N4O4 and a molecular weight of 566.51 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 122599638
• Molecular Formula: C29H22F4N4O4
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.16
• IUPAC Name: 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide
• SMILES: Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(C)c(CO)c(F)c3)ccc2-n2ccc(C(N)=O)n2)o1
• InChI: InChI=1S/C29H22F4N4O4/c1-15-11-19(13-23(30)22(15)14-38)18-5-8-25(37-10-9-24(36-37)28(34)39)21(12-18)27-26(35-16(2)40-27)17-3-6-20(7-4-17)41-29(31,32)33/h3-13,38H,14H2,1-2H3,(H2,34,39)
• InChIKey: VKUXRKIPXCSZKL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 116.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide (CID 122599638) is 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide is Cc1nc(-c2ccc(OC(F)(F)F)cc2)c(-c2cc(-c3cc(C)c(CO)c(F)c3)ccc2-n2ccc(C(N)=O)n2)o1.

What is the InChIKey of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide?

The InChIKey is VKUXRKIPXCSZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O4/c1-15-11-19(13-23(30)22(15)14-38)18-5-8-25(37-10-9-24(36-37)28(34)39)21(12-18)27-26(35-16(2)40-27)17-3-6-20(7-4-17)41-29(31,32)33/h3-13,38H,14H2,1-2H3,(H2,34,39).

What are the key properties of 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide?

1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 566.51 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).