trans-(1R,4R)-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 90374598

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

trans-(1R,4R)-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 90374598) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is trans-(1R,4R)-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 Name: trans-(1R,4R)-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: 90374598
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: trans-(1R,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc([C@@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)nc2)c1
• InChI: 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)/t18-,25+/m0/s1
• InChIKey: DOFZIDJXDJPJQD-AVRWGWEMSA-N
• XLogP: 5.71
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-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 trans-(1R,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 90374598) is trans-(1R,4R)-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 trans-(1R,4R)-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 trans-(1R,4R)-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([C@@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)nc2)c1.

What is the InChIKey of trans-(1R,4R)-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-AVRWGWEMSA-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)/t18-,25+/m0/s1.

What are the key properties of trans-(1R,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?

trans-(1R,4R)-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 trans-(1R,4R)-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 90374598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).