2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid

C28H26F3N5O3 — CID 72703222

IUPAC2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H26F3N5O3/c1-17-12-24(34-23-14-19(8-11-32-23)28(29,30)31)35-25(13-17)36-15-22(33-16-36)27(39)9-6-18(7-10-27)20-4-2-3-5-21(20)26(37)38/h2-5,8,11-16,18,39H,6-7,9-10H2,1H3,(H,37,38)(H,32,34,35)
InChIKeyDVIWNFIKCFZRJZ-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.98
Rot. Bonds6

About 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid

2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid (PubChem CID 72703222) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid
PubChem CID72703222
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H26F3N5O3/c1-17-12-24(34-23-14-19(8-11-32-23)28(29,30)31)35-25(13-17)36-15-22(33-16-36)27(39)9-6-18(7-10-27)20-4-2-3-5-21(20)26(37)38/h2-5,8,11-16,18,39H,6-7,9-10H2,1H3,(H,37,38)(H,32,34,35)
InChIKeyDVIWNFIKCFZRJZ-UHFFFAOYSA-N
XLogP5.98
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70983734
4-[Cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
CID 71469156
4-[1-[5-[4-Cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372742
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372935
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
CID 119098901
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
CID 119098902
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 119099050

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The IUPAC name of 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid (CID 72703222) is 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The canonical SMILES for 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1.
What is the InChIKey of 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The InChIKey is DVIWNFIKCFZRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-17-12-24(34-23-14-19(8-11-32-23)28(29,30)31)35-25(13-17)36-15-22(33-16-36)27(39)9-6-18(7-10-27)20-4-2-3-5-21(20)26(37)38/h2-5,8,11-16,18,39H,6-7,9-10H2,1H3,(H,37,38)(H,32,34,35).
What are the key properties of 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid?
2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid has a molecular weight of 537.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[1-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]imidazol-4-yl]cyclohexyl]benzoic acid is sourced from PubChem (CID 72703222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).