6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C20H26F6N4O2 — CID 123388429

IUPAC6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H26F6N4O2/c1-27-16-15(28-13-4-2-11(3-5-13)19(21,22)23)10-14(18(31)32)17(29-16)30-8-6-12(7-9-30)20(24,25)26/h10-13,28H,2-9H2,1H3,(H,27,29)(H,31,32)
InChIKeyWWEBMPSJECXTJT-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.13
Rot. Bonds5

About 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid

6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 123388429) has the molecular formula C20H26F6N4O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID123388429
Molecular FormulaC20H26F6N4O2
Molecular Weight468.44 g/mol
Exact Mass468.20
IUPAC Name6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C20H26F6N4O2/c1-27-16-15(28-13-4-2-11(3-5-13)19(21,22)23)10-14(18(31)32)17(29-16)30-8-6-12(7-9-30)20(24,25)26/h10-13,28H,2-9H2,1H3,(H,27,29)(H,31,32)
InChIKeyWWEBMPSJECXTJT-UHFFFAOYSA-N
XLogP5.13
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 123388429) is 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)O)cc1NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is WWEBMPSJECXTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N4O2/c1-27-16-15(28-13-4-2-11(3-5-13)19(21,22)23)10-14(18(31)32)17(29-16)30-8-6-12(7-9-30)20(24,25)26/h10-13,28H,2-9H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-5-[[4-(trifluoromethyl)cyclohexyl]amino]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123388429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).