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

C24H23F3N4O3 — CID 90372748

IUPAC4-hydroxy-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)CC3)nc2)c1
InChIInChI=1S/C24H23F3N4O3/c1-14-10-18(30-21(11-14)31-20-12-17(6-9-28-20)24(25,26)27)16-2-3-19(29-13-16)23(34)7-4-15(5-8-23)22(32)33/h2-3,6,9-13,15,34H,4-5,7-8H2,1H3,(H,32,33)(H,28,30,31)
InChIKeyOIDGOQKUFDDNOT-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.07
Rot. Bonds5

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

4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid (PubChem CID 90372748) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
PubChem CID90372748
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name4-hydroxy-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)CC3)nc2)c1
InChIInChI=1S/C24H23F3N4O3/c1-14-10-18(30-21(11-14)31-20-12-17(6-9-28-20)24(25,26)27)16-2-3-19(29-13-16)23(34)7-4-15(5-8-23)22(32)33/h2-3,6,9-13,15,34H,4-5,7-8H2,1H3,(H,32,33)(H,28,30,31)
InChIKeyOIDGOQKUFDDNOT-UHFFFAOYSA-N
XLogP5.07
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid (CID 90372748) is 4-hydroxy-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-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-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)CC3)nc2)c1.
What is the InChIKey of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
The InChIKey is OIDGOQKUFDDNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14-10-18(30-21(11-14)31-20-12-17(6-9-28-20)24(25,26)27)16-2-3-19(29-13-16)23(34)7-4-15(5-8-23)22(32)33/h2-3,6,9-13,15,34H,4-5,7-8H2,1H3,(H,32,33)(H,28,30,31).
What are the key properties of 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90372748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).