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

C26H27F3N4O3 — CID 70675839

IUPAC4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H27F3N4O3/c1-15-11-20(32-23(12-15)33-22-13-19(9-10-30-22)26(27,28)29)17-5-8-21(31-14-17)25(2,36)18-6-3-16(4-7-18)24(34)35/h5,8-14,16,18,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyJSSQLEWCEKLYJB-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.71
Rot. Bonds6

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

4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 70675839) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID70675839
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C26H27F3N4O3/c1-15-11-20(32-23(12-15)33-22-13-19(9-10-30-22)26(27,28)29)17-5-8-21(31-14-17)25(2,36)18-6-3-16(4-7-18)24(34)35/h5,8-14,16,18,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33)
InChIKeyJSSQLEWCEKLYJB-UHFFFAOYSA-N
XLogP5.71
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid (CID 70675839) is 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JSSQLEWCEKLYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-15-11-20(32-23(12-15)33-22-13-19(9-10-30-22)26(27,28)29)17-5-8-21(31-14-17)25(2,36)18-6-3-16(4-7-18)24(34)35/h5,8-14,16,18,36H,3-4,6-7H2,1-2H3,(H,34,35)(H,30,32,33).
What are the key properties of 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 500.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70675839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).