4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid

C26H27F3N4O3 — CID 70982668

IUPAC4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCC(C(=O)O)C(C)(C)C3)nc2)c1
InChIInChI=1S/C26H27F3N4O3/c1-15-10-19(32-22(11-15)33-21-12-17(7-9-30-21)26(27,28)29)16-4-5-20(31-13-16)25(36)8-6-18(23(34)35)24(2,3)14-25/h4-5,7,9-13,18,36H,6,8,14H2,1-3H3,(H,34,35)(H,30,32,33)
InChIKeyDOFZIDJXDJPJQD-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.71
Rot. Bonds5

About 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid

4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid (PubChem CID 70982668) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
PubChem CID70982668
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCC(C(=O)O)C(C)(C)C3)nc2)c1
InChIInChI=1S/C26H27F3N4O3/c1-15-10-19(32-22(11-15)33-21-12-17(7-9-30-21)26(27,28)29)16-4-5-20(31-13-16)25(36)8-6-18(23(34)35)24(2,3)14-25/h4-5,7,9-13,18,36H,6,8,14H2,1-3H3,(H,34,35)(H,30,32,33)
InChIKeyDOFZIDJXDJPJQD-UHFFFAOYSA-N
XLogP5.71
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 70982668) is 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCC(C(=O)O)C(C)(C)C3)nc2)c1.
What is the InChIKey of 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The InChIKey is DOFZIDJXDJPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15-10-19(32-22(11-15)33-21-12-17(7-9-30-21)26(27,28)29)16-4-5-20(31-13-16)25(36)8-6-18(23(34)35)24(2,3)14-25/h4-5,7,9-13,18,36H,6,8,14H2,1-3H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70982668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).