2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid

C28H26F3N5O3 — CID 72703436

IUPAC2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H26F3N5O3/c1-17-12-19(34-26-32-11-8-23(35-26)28(29,30)31)14-20(13-17)36-15-24(33-16-36)27(39)9-6-18(7-10-27)21-4-2-3-5-22(21)25(37)38/h2-5,8,11-16,18,39H,6-7,9-10H2,1H3,(H,37,38)(H,32,34,35)
InChIKeyZAXMANVNXZRMON-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.98
Rot. Bonds6

About 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid

2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid (PubChem CID 72703436) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid
PubChem CID72703436
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC Name2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1
InChIInChI=1S/C28H26F3N5O3/c1-17-12-19(34-26-32-11-8-23(35-26)28(29,30)31)14-20(13-17)36-15-24(33-16-36)27(39)9-6-18(7-10-27)21-4-2-3-5-22(21)25(37)38/h2-5,8,11-16,18,39H,6-7,9-10H2,1H3,(H,37,38)(H,32,34,35)
InChIKeyZAXMANVNXZRMON-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

2-[4-[1-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
CID 72703028
4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylic acid
CID 72703440
(1S,3S,4R)-3-methyl-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1,4-diol
CID 72703027
trans-methyl (1R,4R)-4-hydroxy-2,2-dimethyl-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexane-1-carboxylate
CID 118160859
2-[4-[1-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]imidazol-4-yl]-4-hydroxycyclohexyl]benzoic acid
CID 72705423
ethyl 4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohex-3-ene-1-carboxylate
CID 118160826
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
2-[4-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]phenyl]acetic acid
CID 67258196
4-[3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]benzoic acid
CID 67429988
3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 118093068
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 118307649

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The IUPAC name of 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid (CID 72703436) is 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The canonical SMILES for 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cnc(C3(O)CCC(c4ccccc4C(=O)O)CC3)c2)c1.
What is the InChIKey of 2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid?
The InChIKey is ZAXMANVNXZRMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-17-12-19(34-26-32-11-8-23(35-26)28(29,30)31)14-20(13-17)36-15-24(33-16-36)27(39)9-6-18(7-10-27)21-4-2-3-5-22(21)25(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-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid?
2-[4-hydroxy-4-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]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-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazol-4-yl]cyclohexyl]benzoic acid is sourced from PubChem (CID 72703436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).