5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

C42H32F6N4O9 — CID 58819171

IUPAC5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C)c(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(Oc5ccc(C(=O)NC)c(C(=O)O)c5)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C42H32F6N4O9/c1-19-14-30(20(2)13-29(19)36(54)50-4)37(55)51-21-5-9-25(33(15-21)41(43,44)45)26-10-6-22(16-34(26)42(46,47)48)52-38(56)31-17-23(8-12-28(31)39(57)58)61-24-7-11-27(35(53)49-3)32(18-24)40(59)60/h5-18H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)
InChIKeyNESXYVCJCWMTFV-UHFFFAOYSA-N
MW850.72 g/mol
LogP8.42
Rot. Bonds11

About 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58819171) has the molecular formula C42H32F6N4O9 and a molecular weight of 850.72 g/mol. Its IUPAC name is 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
PubChem CID58819171
Molecular FormulaC42H32F6N4O9
Molecular Weight850.72 g/mol
Exact Mass850.21
IUPAC Name5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C)c(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(Oc5ccc(C(=O)NC)c(C(=O)O)c5)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C42H32F6N4O9/c1-19-14-30(20(2)13-29(19)36(54)50-4)37(55)51-21-5-9-25(33(15-21)41(43,44)45)26-10-6-22(16-34(26)42(46,47)48)52-38(56)31-17-23(8-12-28(31)39(57)58)61-24-7-11-27(35(53)49-3)32(18-24)40(59)60/h5-18H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60)
InChIKeyNESXYVCJCWMTFV-UHFFFAOYSA-N
XLogP8.42
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.72
LogP ≤ 58.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid with MolForge

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Related Compounds

3,3',3'',3'''-{[25,26,27,28-Tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrayl]tetrakis(carbonylimino)}tetrakis{5-[(benzyloxy)carbonyl]benzoic acid}
CID 45028214
4-{3-[(Biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
CID 3107993
5,5',5'',5'''-{[25,26,27,28-Tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrayl]tetrakis(carbonylimino)}tetrabenzene-1,3-dicarboxylic acid
CID 46884444
3,3',3'',3'''-{[25,26,27,28-Tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrayl]tetrakis(carbonylimino)}tetrakis[5-(cyclohexylcarbamoyl)benzoic acid]
CID 46884445
5,5',5'',5'''-{[25,26,27,28-Tetrakis(benzyloxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrayl]tetrakis(carbonylimino)}tetrabenzene-1,3-dicarboxylic acid
CID 46884452
4-methoxy-3-(3-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145949734
4-[4-[[(3,4-Dimethylphenyl)-oxomethyl]amino]phenoxy]phthalic acid
CID 1026516
4-methoxy-3-(3-methoxyphenyl)-N-[3-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145956294
4,4'-[Benzene-1,4-diylbis(carbonyliminobenzene-3,1-diyloxy)]dibenzene-1,2-dicarboxylic acid
CID 3098477
3-[(3-Phenoxybenzoyl)amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 171782832
3-(4-Piperidin-4-ylphenyl)-5-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
CID 155527365
5-[[2-[[2-(1-Adamantylmethylcarbamoyl)-4-methoxybenzoyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 44214938

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (CID 58819171) is 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C)c(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(Oc5ccc(C(=O)NC)c(C(=O)O)c5)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is NESXYVCJCWMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F6N4O9/c1-19-14-30(20(2)13-29(19)36(54)50-4)37(55)51-21-5-9-25(33(15-21)41(43,44)45)26-10-6-22(16-34(26)42(46,47)48)52-38(56)31-17-23(8-12-28(31)39(57)58)61-24-7-11-27(35(53)49-3)32(18-24)40(59)60/h5-18H,1-4H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)(H,57,58)(H,59,60).
What are the key properties of 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 850.72 g/mol, XLogP of 8.42, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-[[4-[4-[[2,5-dimethyl-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).