CID 58696740

C41H31F12N4O4 — CID 58696740

IUPAC—
SMILESCNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c([NH])c5)(C(F)(F)F)C(F)(F)F)ccc4C)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1C
InChIInChI=1S/C41H31F12N4O4/c1-20-7-9-25(17-29(20)55-3)37(40(48,49)50,41(51,52)53)27-12-14-33(59)31(19-27)57-35(61)23-6-4-5-22(15-23)34(60)56-30-18-26(10-8-21(30)2)36(38(42,43)44,39(45,46)47)24-11-13-32(58)28(54)16-24/h4-19,54-55,58-59H,1-3H3,(H,56,60)(H,57,61)
InChIKeyISNQKMXPUBRMLL-UHFFFAOYSA-N
MW871.70 g/mol
LogP11.00
Rot. Bonds9

About CID 58696740

CID 58696740 (PubChem CID 58696740) has the molecular formula C41H31F12N4O4 and a molecular weight of 871.70 g/mol.

Molecular Properties

Compound NameCID 58696740
PubChem CID58696740
Molecular FormulaC41H31F12N4O4
Molecular Weight871.70 g/mol
Exact Mass871.22
IUPAC Name—
SMILESCNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c([NH])c5)(C(F)(F)F)C(F)(F)F)ccc4C)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1C
InChIInChI=1S/C41H31F12N4O4/c1-20-7-9-25(17-29(20)55-3)37(40(48,49)50,41(51,52)53)27-12-14-33(59)31(19-27)57-35(61)23-6-4-5-22(15-23)34(60)56-30-18-26(10-8-21(30)2)36(38(42,43)44,39(45,46)47)24-11-13-32(58)28(54)16-24/h4-19,54-55,58-59H,1-3H3,(H,56,60)(H,57,61)
InChIKeyISNQKMXPUBRMLL-UHFFFAOYSA-N
XLogP11.00
TPSA134.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.70
LogP ≤ 511.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58868378
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
CID 91527526
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
CID 90806940
CID 58711456
CID 58711456
N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-deuteriooxyphenyl]-3-methylbenzamide
CID 58862935
N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide
CID 89159474
4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-methylphenol
CID 162553181
3-(2-ethyl-2-methylbutanoyl)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(3-methylpentan-3-ylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
CID 89225691
3-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66477560
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide
CID 5122238
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262

Frequently Asked Questions

What is the IUPAC name of CID 58696740?
The IUPAC name of CID 58696740 (CID 58696740) is not available.
What is the SMILES notation for CID 58696740?
The canonical SMILES for CID 58696740 is CNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c([NH])c5)(C(F)(F)F)C(F)(F)F)ccc4C)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1C.
What is the InChIKey of CID 58696740?
The InChIKey is ISNQKMXPUBRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F12N4O4/c1-20-7-9-25(17-29(20)55-3)37(40(48,49)50,41(51,52)53)27-12-14-33(59)31(19-27)57-35(61)23-6-4-5-22(15-23)34(60)56-30-18-26(10-8-21(30)2)36(38(42,43)44,39(45,46)47)24-11-13-32(58)28(54)16-24/h4-19,54-55,58-59H,1-3H3,(H,56,60)(H,57,61).
What are the key properties of CID 58696740?
CID 58696740 has a molecular weight of 871.70 g/mol, XLogP of 11.00, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58696740 is sourced from PubChem (CID 58696740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).