5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide

C29H20F6N2O4 — CID 87103449

IUPAC5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(-c2ccc(C(c3ccc(-c4ccc(O)c(C(N)=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-7-1-15(2-8-19)17-5-11-23(38)21(13-17)25(36)40)20-9-3-16(4-10-20)18-6-12-24(39)22(14-18)26(37)41/h1-14,38-39H,(H2,36,40)(H2,37,41)
InChIKeyLBZJGGQFJFHHJJ-UHFFFAOYSA-N
MW574.48 g/mol
LogP6.04
Rot. Bonds6

About 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide

5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide (PubChem CID 87103449) has the molecular formula C29H20F6N2O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide
PubChem CID87103449
Molecular FormulaC29H20F6N2O4
Molecular Weight574.48 g/mol
Exact Mass574.13
IUPAC Name5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(-c2ccc(C(c3ccc(-c4ccc(O)c(C(N)=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)ccc1O
InChIInChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-7-1-15(2-8-19)17-5-11-23(38)21(13-17)25(36)40)20-9-3-16(4-10-20)18-6-12-24(39)22(14-18)26(37)41/h1-14,38-39H,(H2,36,40)(H2,37,41)
InChIKeyLBZJGGQFJFHHJJ-UHFFFAOYSA-N
XLogP6.04
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3-carbamoyl-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxybenzamide
CID 171061656
5-[4-[2-[4-[3-carbamoyl-4-(ethoxymethoxy)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(ethoxymethoxy)benzamide
CID 87103600
2-chloro-5-[4-(trifluoromethyl)phenyl]benzamide
CID 118822528
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxamide
CID 169403087
CID 174726274
CID 174726274
2-hydroxy-4-phenylbenzamide
CID 19349044
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
[2-hydroxy-4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11716321
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
5-chloro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]benzamide
CID 23073720

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide?
The IUPAC name of 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide (CID 87103449) is 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide is NC(=O)c1cc(-c2ccc(C(c3ccc(-c4ccc(O)c(C(N)=O)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)ccc1O.
What is the InChIKey of 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide?
The InChIKey is LBZJGGQFJFHHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O4/c30-28(31,32)27(29(33,34)35,19-7-1-15(2-8-19)17-5-11-23(38)21(13-17)25(36)40)20-9-3-16(4-10-20)18-6-12-24(39)22(14-18)26(37)41/h1-14,38-39H,(H2,36,40)(H2,37,41).
What are the key properties of 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide?
5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide has a molecular weight of 574.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(3-carbamoyl-4-hydroxyphenyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-hydroxybenzamide is sourced from PubChem (CID 87103449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).