1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H24F6N4O3 — CID 117073633

IUPAC1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N4O.C2HF3O2/c27-26(28,29)20-8-6-18(7-9-20)22-15-33(14-17-4-2-1-3-5-17)16-23(22)25(34)31-21-10-11-24-19(12-21)13-30-32-24;3-2(4,5)1(6)7/h1-13,22-23H,14-16H2,(H,30,32)(H,31,34);(H,6,7)
InChIKeyHTXPZDJOHCMUHN-UHFFFAOYSA-N
MW578.51 g/mol
LogP6.07
Rot. Bonds5

About 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117073633) has the molecular formula C28H24F6N4O3 and a molecular weight of 578.51 g/mol. Its IUPAC name is 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117073633
Molecular FormulaC28H24F6N4O3
Molecular Weight578.51 g/mol
Exact Mass578.18
IUPAC Name1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23F3N4O.C2HF3O2/c27-26(28,29)20-8-6-18(7-9-20)22-15-33(14-17-4-2-1-3-5-17)16-23(22)25(34)31-21-10-11-24-19(12-21)13-30-32-24;3-2(4,5)1(6)7/h1-13,22-23H,14-16H2,(H,30,32)(H,31,34);(H,6,7)
InChIKeyHTXPZDJOHCMUHN-UHFFFAOYSA-N
XLogP6.07
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117073633) is 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2[nH]ncc2c1)C1CN(Cc2ccccc2)CC1c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HTXPZDJOHCMUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O.C2HF3O2/c27-26(28,29)20-8-6-18(7-9-20)22-15-33(14-17-4-2-1-3-5-17)16-23(22)25(34)31-21-10-11-24-19(12-21)13-30-32-24;3-2(4,5)1(6)7/h1-13,22-23H,14-16H2,(H,30,32)(H,31,34);(H,6,7).
What are the key properties of 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).