N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide

C32H18F6N4O2 — CID 44570243

IUPACN-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(C(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIInChI=1S/C32H18F6N4O2/c33-31(34,35)21-10-6-8-19(16-21)29(43)42(30(44)20-9-7-11-22(17-20)32(36,37)38)28-27-25(24-14-4-5-15-26(24)39-28)18-41(40-27)23-12-2-1-3-13-23/h1-18H
InChIKeyJPYJQNKKSIZMSF-UHFFFAOYSA-N
MW604.51 g/mol
LogP8.10
Rot. Bonds4

About N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide

N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide (PubChem CID 44570243) has the molecular formula C32H18F6N4O2 and a molecular weight of 604.51 g/mol. Its IUPAC name is N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide.

Molecular Properties

Compound NameN-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
PubChem CID44570243
Molecular FormulaC32H18F6N4O2
Molecular Weight604.51 g/mol
Exact Mass604.13
IUPAC NameN-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(C(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIInChI=1S/C32H18F6N4O2/c33-31(34,35)21-10-6-8-19(16-21)29(43)42(30(44)20-9-7-11-22(17-20)32(36,37)38)28-27-25(24-14-4-5-15-26(24)39-28)18-41(40-27)23-12-2-1-3-13-23/h1-18H
InChIKeyJPYJQNKKSIZMSF-UHFFFAOYSA-N
XLogP8.10
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide?
The IUPAC name of N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide (CID 44570243) is N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide.
What is the SMILES notation for N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide?
The canonical SMILES for N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide is O=C(c1cccc(C(F)(F)F)c1)N(C(=O)c1cccc(C(F)(F)F)c1)c1nc2ccccc2c2cn(-c3ccccc3)nc12.
What is the InChIKey of N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide?
The InChIKey is JPYJQNKKSIZMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N4O2/c33-31(34,35)21-10-6-8-19(16-21)29(43)42(30(44)20-9-7-11-22(17-20)32(36,37)38)28-27-25(24-14-4-5-15-26(24)39-28)18-41(40-27)23-12-2-1-3-13-23/h1-18H.
What are the key properties of N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide?
N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide has a molecular weight of 604.51 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpyrazolo[3,4-c]quinolin-4-yl)-3-(trifluoromethyl)-N-[3-(trifluoromethyl)benzoyl]benzamide is sourced from PubChem (CID 44570243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).