(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C24H28F4N6O4 — CID 163296014

IUPAC(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2n[nH]c(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)n2)c(F)cn1
InChIInChI=1S/C24H28F4N6O4/c1-38-18-10-16(17(25)11-29-18)19-31-20(33-32-19)22(36)34-14-2-3-15(34)9-12(8-14)21(35)30-13-4-6-23(37,7-5-13)24(26,27)28/h10-15,37H,2-9H2,1H3,(H,30,35)(H,31,32,33)/t12?,13?,14-,15+,23?
InChIKeyZCIWDIJJRBUSSA-VQJGVGGBSA-N
MW540.52 g/mol
LogP2.75
Rot. Bonds5

About (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 163296014) has the molecular formula C24H28F4N6O4 and a molecular weight of 540.52 g/mol. Its IUPAC name is (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID163296014
Molecular FormulaC24H28F4N6O4
Molecular Weight540.52 g/mol
Exact Mass540.21
IUPAC Name(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2n[nH]c(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)n2)c(F)cn1
InChIInChI=1S/C24H28F4N6O4/c1-38-18-10-16(17(25)11-29-18)19-31-20(33-32-19)22(36)34-14-2-3-15(34)9-12(8-14)21(35)30-13-4-6-23(37,7-5-13)24(26,27)28/h10-15,37H,2-9H2,1H3,(H,30,35)(H,31,32,33)/t12?,13?,14-,15+,23?
InChIKeyZCIWDIJJRBUSSA-VQJGVGGBSA-N
XLogP2.75
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 163296014) is (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1cc(-c2n[nH]c(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)NC3CCC(O)(C(F)(F)F)CC3)C4)n2)c(F)cn1.
What is the InChIKey of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is ZCIWDIJJRBUSSA-VQJGVGGBSA-N. The full InChI is InChI=1S/C24H28F4N6O4/c1-38-18-10-16(17(25)11-29-18)19-31-20(33-32-19)22(36)34-14-2-3-15(34)9-12(8-14)21(35)30-13-4-6-23(37,7-5-13)24(26,27)28/h10-15,37H,2-9H2,1H3,(H,30,35)(H,31,32,33)/t12?,13?,14-,15+,23?.
What are the key properties of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 163296014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).