3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

C29H22F6N4O4 — CID 13008422

IUPAC3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
SMILESNc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C29H22F6N4O4/c30-28(31,32)27(29(33,34)35,17-7-9-23(40)21(13-17)38-25(42)15-3-1-5-19(36)11-15)18-8-10-24(41)22(14-18)39-26(43)16-4-2-6-20(37)12-16/h1-14,40-41H,36-37H2,(H,38,42)(H,39,43)
InChIKeyWQKAIZJFJDLUTB-UHFFFAOYSA-N
MW604.51 g/mol
LogP6.18
Rot. Bonds6

About 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 13008422) has the molecular formula C29H22F6N4O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
PubChem CID13008422
Molecular FormulaC29H22F6N4O4
Molecular Weight604.51 g/mol
Exact Mass604.15
IUPAC Name3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
SMILESNc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C29H22F6N4O4/c30-28(31,32)27(29(33,34)35,17-7-9-23(40)21(13-17)38-25(42)15-3-1-5-19(36)11-15)18-8-10-24(41)22(14-18)39-26(43)16-4-2-6-20(37)12-16/h1-14,40-41H,36-37H2,(H,38,42)(H,39,43)
InChIKeyWQKAIZJFJDLUTB-UHFFFAOYSA-N
XLogP6.18
TPSA150.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (CID 13008422) is 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is Nc1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4cccc(N)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1.
What is the InChIKey of 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
The InChIKey is WQKAIZJFJDLUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N4O4/c30-28(31,32)27(29(33,34)35,17-7-9-23(40)21(13-17)38-25(42)15-3-1-5-19(36)11-15)18-8-10-24(41)22(14-18)39-26(43)16-4-2-6-20(37)12-16/h1-14,40-41H,36-37H2,(H,38,42)(H,39,43).
What are the key properties of 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?
3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 604.51 g/mol, XLogP of 6.18, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-[2-[3-[(3-aminobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 13008422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).