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

C49H38F6N2O6 — CID 134501830

IUPAC5-[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
SMILESCNc1ccc(C2(c3ccc(NC(=O)c4ccc(C(c5ccc(C(=O)O)c(C(=O)C(C)(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H38F6N2O6/c1-45(2,3)41(58)37-25-29(18-24-36(37)43(60)61)47(48(50,51)52,49(53,54)55)30-17-23-35(38(26-30)44(62)63)42(59)57-32-21-15-28(16-22-32)46(27-13-19-31(56-4)20-14-27)39-11-7-5-9-33(39)34-10-6-8-12-40(34)46/h5-26,56H,1-4H3,(H,57,59)(H,60,61)(H,62,63)
InChIKeyWFTSTMBUYCHEMX-UHFFFAOYSA-N
MW864.84 g/mol
LogP11.38
Rot. Bonds10

About 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

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 (PubChem CID 134501830) has the molecular formula C49H38F6N2O6 and a molecular weight of 864.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID134501830
Molecular FormulaC49H38F6N2O6
Molecular Weight864.84 g/mol
Exact Mass864.26
IUPAC Name5-[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
SMILESCNc1ccc(C2(c3ccc(NC(=O)c4ccc(C(c5ccc(C(=O)O)c(C(=O)C(C)(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C49H38F6N2O6/c1-45(2,3)41(58)37-25-29(18-24-36(37)43(60)61)47(48(50,51)52,49(53,54)55)30-17-23-35(38(26-30)44(62)63)42(59)57-32-21-15-28(16-22-32)46(27-13-19-31(56-4)20-14-27)39-11-7-5-9-33(39)34-10-6-8-12-40(34)46/h5-26,56H,1-4H3,(H,57,59)(H,60,61)(H,62,63)
InChIKeyWFTSTMBUYCHEMX-UHFFFAOYSA-N
XLogP11.38
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.84
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-tert-butyl-N-[4-[9-[4-[(4-tert-butylbenzoyl)amino]phenyl]fluoren-9-yl]phenyl]benzamide
CID 3404404
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
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
N-[4-[9-[4-(carbamoylamino)phenyl]fluoren-9-yl]phenyl]acetamide
CID 123893670
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[9-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]fluoren-9-yl]phenyl]acetamide
CID 17350672
9,9-bis(4-methoxyphenyl)fluorene;1,4-dimethoxybenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;methylsulfanylmethane
CID 158814053
9,9-bis(4-methylphenyl)fluorene;2,4-dimethyl-1-[4-[4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]benzene;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-methyl-N-[3-methyl-4-[4-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]phenyl]benzamide;molecular hydrogen
CID 162136634
2-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzoic acid
CID 71086455
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ccc(C2(c3ccc(NC(=O)c4ccc(C(c5ccc(C(=O)O)c(C(=O)C(C)(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is WFTSTMBUYCHEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38F6N2O6/c1-45(2,3)41(58)37-25-29(18-24-36(37)43(60)61)47(48(50,51)52,49(53,54)55)30-17-23-35(38(26-30)44(62)63)42(59)57-32-21-15-28(16-22-32)46(27-13-19-31(56-4)20-14-27)39-11-7-5-9-33(39)34-10-6-8-12-40(34)46/h5-26,56H,1-4H3,(H,57,59)(H,60,61)(H,62,63).
What are the key properties of 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?
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 has a molecular weight of 864.84 g/mol, XLogP of 11.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134501830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).