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

C25H25F3N4O3 — CID 70982923

IUPAC4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(OCC3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C25H25F3N4O3/c1-15-10-20(31-22(11-15)32-21-12-19(8-9-29-21)25(26,27)28)18-6-7-23(30-13-18)35-14-16-2-4-17(5-3-16)24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,33,34)(H,29,31,32)
InChIKeyBRZJXVLKOJBLBL-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.88
Rot. Bonds7

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

4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 70982923) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID70982923
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(OCC3CCC(C(=O)O)CC3)nc2)c1
InChIInChI=1S/C25H25F3N4O3/c1-15-10-20(31-22(11-15)32-21-12-19(8-9-29-21)25(26,27)28)18-6-7-23(30-13-18)35-14-16-2-4-17(5-3-16)24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,33,34)(H,29,31,32)
InChIKeyBRZJXVLKOJBLBL-UHFFFAOYSA-N
XLogP5.88
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 70982923) is 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(OCC3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is BRZJXVLKOJBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-15-10-20(31-22(11-15)32-21-12-19(8-9-29-21)25(26,27)28)18-6-7-23(30-13-18)35-14-16-2-4-17(5-3-16)24(33)34/h6-13,16-17H,2-5,14H2,1H3,(H,33,34)(H,29,31,32).
What are the key properties of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70982923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).