N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C30H22ClF6N5O3 — CID 178047363

About N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 178047363) has the molecular formula C30H22ClF6N5O3 and a molecular weight of 649.98 g/mol. Its IUPAC name is N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 178047363
• Molecular Formula: C30H22ClF6N5O3
• Molecular Weight: 649.98 g/mol
• Exact Mass: 649.13
• IUPAC Name: N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1nn(-c2ccc(C3=NOC(c4cccc(Cl)c4)(C(F)(F)F)N3C3CC3)cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H22ClF6N5O3/c1-17-25(38-27(43)19-7-13-24(14-8-19)44-30(35,36)37)16-41(39-17)22-9-5-18(6-10-22)26-40-45-28(29(32,33)34,42(26)23-11-12-23)20-3-2-4-21(31)15-20/h2-10,13-16,23H,11-12H2,1H3,(H,38,43)
• InChIKey: CYAPRAUGZJRWCL-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.98
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 178047363) is N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide is Cc1nn(-c2ccc(C3=NOC(c4cccc(Cl)c4)(C(F)(F)F)N3C3CC3)cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is CYAPRAUGZJRWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF6N5O3/c1-17-25(38-27(43)19-7-13-24(14-8-19)44-30(35,36)37)16-41(39-17)22-9-5-18(6-10-22)26-40-45-28(29(32,33)34,42(26)23-11-12-23)20-3-2-4-21(31)15-20/h2-10,13-16,23H,11-12H2,1H3,(H,38,43).

What are the key properties of N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 649.98 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[5-(3-chlorophenyl)-4-cyclopropyl-5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methylpyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 178047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).