2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C30H23F9N2O7 — CID 167654420

IUPAC2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCNc1cc(NC(=O)c2cc(C(c3ccc(C(=O)O)c(C(C)=O)c3)(C(F)(F)F)C(F)(F)F)ccc2C(=O)O)ccc1C(C)(O)C(F)(F)F
InChIInChI=1S/C30H23F9N2O7/c1-13(42)19-10-14(4-7-17(19)24(44)45)27(29(34,35)36,30(37,38)39)15-5-8-18(25(46)47)20(11-15)23(43)41-16-6-9-21(22(12-16)40-3)26(2,48)28(31,32)33/h4-12,40,48H,1-3H3,(H,41,43)(H,44,45)(H,46,47)
InChIKeyKKGPMYHPICRGLR-UHFFFAOYSA-N
MW694.50 g/mol
LogP6.76
Rot. Bonds9

About 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 167654420) has the molecular formula C30H23F9N2O7 and a molecular weight of 694.50 g/mol. Its IUPAC name is 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID167654420
Molecular FormulaC30H23F9N2O7
Molecular Weight694.50 g/mol
Exact Mass694.14
IUPAC Name2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESCNc1cc(NC(=O)c2cc(C(c3ccc(C(=O)O)c(C(C)=O)c3)(C(F)(F)F)C(F)(F)F)ccc2C(=O)O)ccc1C(C)(O)C(F)(F)F
InChIInChI=1S/C30H23F9N2O7/c1-13(42)19-10-14(4-7-17(19)24(44)45)27(29(34,35)36,30(37,38)39)15-5-8-18(25(46)47)20(11-15)23(43)41-16-6-9-21(22(12-16)40-3)26(2,48)28(31,32)33/h4-12,40,48H,1-3H3,(H,41,43)(H,44,45)(H,46,47)
InChIKeyKKGPMYHPICRGLR-UHFFFAOYSA-N
XLogP6.76
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.50
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[4-(3-acetyl-4-formyloxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]benzoic acid
CID 167659277
5-[2-[4-carboxy-3-(2,2-dimethylpropanoyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[[4-[9-[4-(methylamino)phenyl]fluoren-9-yl]phenyl]carbamoyl]benzoic acid
CID 134501830
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
4-[2-[4-carboxy-3-[[4-[5-[4-[2-[4-(methylamino)phenyl]-2,3-dihydro-1,3-benzoxazol-5-yl]phenyl]-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
CID 163760590
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
N-(4-tert-butylphenyl)-2-(methylamino)benzamide
CID 60706403
4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238
5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 59346238
[4-[[2-carboxy-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]amino]phenyl]-(2-carboxy-5-methylbenzoyl)azanide
CID 144733130
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 167654420) is 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is CNc1cc(NC(=O)c2cc(C(c3ccc(C(=O)O)c(C(C)=O)c3)(C(F)(F)F)C(F)(F)F)ccc2C(=O)O)ccc1C(C)(O)C(F)(F)F.
What is the InChIKey of 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is KKGPMYHPICRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F9N2O7/c1-13(42)19-10-14(4-7-17(19)24(44)45)27(29(34,35)36,30(37,38)39)15-5-8-18(25(46)47)20(11-15)23(43)41-16-6-9-21(22(12-16)40-3)26(2,48)28(31,32)33/h4-12,40,48H,1-3H3,(H,41,43)(H,44,45)(H,46,47).
What are the key properties of 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 694.50 g/mol, XLogP of 6.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-[2-[4-carboxy-3-[[3-(methylamino)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 167654420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).