4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C49H34F12N2O7 — CID 20667884

IUPAC4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Cc4ccc(C(c5ccc(Oc6ccc(C)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C49H34F12N2O7/c1-26-3-17-34(18-4-26)70-35-19-11-30(12-20-35)44(46(50,51)52,47(53,54)55)29-9-5-27(6-10-29)23-28-7-15-33(16-8-28)63-41(65)39-25-32(14-22-37(39)43(68)69)45(48(56,57)58,49(59,60)61)31-13-21-36(42(66)67)38(24-31)40(64)62-2/h3-22,24-25H,23H2,1-2H3,(H,62,64)(H,63,65)(H,66,67)(H,68,69)
InChIKeyOHLYMNJVIKRFTK-UHFFFAOYSA-N
MW990.79 g/mol
LogP12.21
Rot. Bonds13

About 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 20667884) has the molecular formula C49H34F12N2O7 and a molecular weight of 990.79 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID20667884
Molecular FormulaC49H34F12N2O7
Molecular Weight990.79 g/mol
Exact Mass990.22
IUPAC Name4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Cc4ccc(C(c5ccc(Oc6ccc(C)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C49H34F12N2O7/c1-26-3-17-34(18-4-26)70-35-19-11-30(12-20-35)44(46(50,51)52,47(53,54)55)29-9-5-27(6-10-29)23-28-7-15-33(16-8-28)63-41(65)39-25-32(14-22-37(39)43(68)69)45(48(56,57)58,49(59,60)61)31-13-21-36(42(66)67)38(24-31)40(64)62-2/h3-22,24-25H,23H2,1-2H3,(H,62,64)(H,63,65)(H,66,67)(H,68,69)
InChIKeyOHLYMNJVIKRFTK-UHFFFAOYSA-N
XLogP12.21
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.79
LogP ≤ 512.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid with MolForge

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Related Compounds

N-[5-(3-Trifluoromethyl-phenoxymethyl)-naphthalen-2-yl]-terephthalamic acid
CID 3008804
3-{4-[(Biphenyl-4-ylcarbamoyl)-(4-tert-butyl-phenyl)-methoxy]-benzoylamino}-2-fluoro-propionic acid
CID 44304787
5-[[(2R)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 44356826
2-[4-[[3-[[4-(4-Hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938545
2-[4-[[3-[[4-(4-Butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938649
2-[4-[[3-[[4-(2,4-Difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938748
2,2-Dimethyl-3-[4-[4-(naphthalene-2-carbonylamino)phenyl]phenoxy]propanoic acid
CID 56950374
4-tert-butyl-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145953692
3-[(3-Phenoxybenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 171782832
3-(4-Tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
CID 171782838
4-[4-[2-[4-(4-Aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;4,6-bis(methoxycarbonyl)benzene-1,3-dicarboxylic acid;2,5-bis(methoxycarbonyl)terephthalic acid
CID 44151668
2-Benzyloxy-5''-butyrylamino-5-trifluoromethyl[1,1';2',1'']terphenyl-3''-carboxylic acid
CID 10030034

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 20667884) is 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(Cc4ccc(C(c5ccc(Oc6ccc(C)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is OHLYMNJVIKRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F12N2O7/c1-26-3-17-34(18-4-26)70-35-19-11-30(12-20-35)44(46(50,51)52,47(53,54)55)29-9-5-27(6-10-29)23-28-7-15-33(16-8-28)63-41(65)39-25-32(14-22-37(39)43(68)69)45(48(56,57)58,49(59,60)61)31-13-21-36(42(66)67)38(24-31)40(64)62-2/h3-22,24-25H,23H2,1-2H3,(H,62,64)(H,63,65)(H,66,67)(H,68,69).
What are the key properties of 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 990.79 g/mol, XLogP of 12.21, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-[[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]methyl]phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20667884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).