N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

C28H22F9N3O3 — CID 89265960

About N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (PubChem CID 89265960) has the molecular formula C28H22F9N3O3 and a molecular weight of 619.48 g/mol. Its IUPAC name is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
• PubChem CID: 89265960
• Molecular Formula: C28H22F9N3O3
• Molecular Weight: 619.48 g/mol
• Exact Mass: 619.15
• IUPAC Name: N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
• SMILES: O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C1CC(C(F)(F)F)=NN1
• InChI: InChI=1S/C28H22F9N3O3/c29-26(30,31)23-14-22(39-40-23)24(41)38-16-25(15-17-6-2-1-3-7-17,18-8-4-10-20(12-18)42-27(32,33)34)19-9-5-11-21(13-19)43-28(35,36)37/h1-13,22,39H,14-16H2,(H,38,41)
• InChIKey: FEGPIIXHQLYPQX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.48
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (CID 89265960) is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C1CC(C(F)(F)F)=NN1.

What is the InChIKey of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?

The InChIKey is FEGPIIXHQLYPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9N3O3/c29-26(30,31)23-14-22(39-40-23)24(41)38-16-25(15-17-6-2-1-3-7-17,18-8-4-10-20(12-18)42-27(32,33)34)19-9-5-11-21(13-19)43-28(35,36)37/h1-13,22,39H,14-16H2,(H,38,41).

What are the key properties of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?

N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide has a molecular weight of 619.48 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 89265960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).