5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C34H38F6N2O6 — CID 59133270

IUPAC5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C34H38F6N2O6/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-29(44)26-16-21(10-14-25(26)30(45)46)32(33(35,36)37,34(38,39)40)22-9-13-24(28(43)41-2)27(17-22)31(47)48/h9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)
InChIKeyFWCBHNAURHUHMZ-UHFFFAOYSA-N
MW684.67 g/mol
LogP7.36
Rot. Bonds9

About 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 59133270) has the molecular formula C34H38F6N2O6 and a molecular weight of 684.67 g/mol. Its IUPAC name is 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID59133270
Molecular FormulaC34H38F6N2O6
Molecular Weight684.67 g/mol
Exact Mass684.26
IUPAC Name5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C34H38F6N2O6/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-29(44)26-16-21(10-14-25(26)30(45)46)32(33(35,36)37,34(38,39)40)22-9-13-24(28(43)41-2)27(17-22)31(47)48/h9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48)
InChIKeyFWCBHNAURHUHMZ-UHFFFAOYSA-N
XLogP7.36
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid with MolForge

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Related Compounds

4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid
CID 49763686
N-((4R)-4-(acetamidomethyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 53321229
2-[2-[[3-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 1431346
3-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-naphthalene-2-carboxylic acid
CID 44298860
3-(1-(3-((3,5-Bis(trifluoromethyl)benzyl)carbamoyl)-3-isopropylcyclopentyl)piperidin-4-yl)benzoic acid
CID 44447786
4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040870
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-methylbenzoic acid
CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997
3-(1-Adamantylmethylcarbamoyl)naphthalene-2-carboxylic acid
CID 10618720
2-[[4-(Hydroxycarbamoyl)-3-phenylphenyl]methylcarbamoyl]benzoic acid
CID 162649890
(R)-(-)-N-[1-(1-Naphthyl)ethyl]phthalamic acid
CID 853685

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 59133270) is 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)NC3CCC(CC4CCC(C)CC4)CC3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is FWCBHNAURHUHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N2O6/c1-18-3-5-19(6-4-18)15-20-7-11-23(12-8-20)42-29(44)26-16-21(10-14-25(26)30(45)46)32(33(35,36)37,34(38,39)40)22-9-13-24(28(43)41-2)27(17-22)31(47)48/h9-10,13-14,16-20,23H,3-8,11-12,15H2,1-2H3,(H,41,43)(H,42,44)(H,45,46)(H,47,48).
What are the key properties of 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 684.67 g/mol, XLogP of 7.36, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-3-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 59133270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).