6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

C27H23F3N6O2 — CID 89464275

IUPAC6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2cnnc2)nc1
InChIInChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-11-25(32-15-21)38-23-3-1-2-19(13-23)12-18-4-8-22(9-5-18)35-26(37)20-6-10-24(31-14-20)36-16-33-34-17-36/h1-3,6-7,10-17,22H,4-5,8-9H2,(H,35,37)/b18-12-
InChIKeyBOCWHKDIBVAVFW-PDGQHHTCSA-N
MW520.52 g/mol
LogP5.62
Rot. Bonds6

About 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 89464275) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
PubChem CID89464275
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2cnnc2)nc1
InChIInChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-11-25(32-15-21)38-23-3-1-2-19(13-23)12-18-4-8-22(9-5-18)35-26(37)20-6-10-24(31-14-20)36-16-33-34-17-36/h1-3,6-7,10-17,22H,4-5,8-9H2,(H,35,37)/b18-12-
InChIKeyBOCWHKDIBVAVFW-PDGQHHTCSA-N
XLogP5.62
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (CID 89464275) is 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1ccc(-n2cnnc2)nc1.
What is the InChIKey of 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is BOCWHKDIBVAVFW-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c28-27(29,30)21-7-11-25(32-15-21)38-23-3-1-2-19(13-23)12-18-4-8-22(9-5-18)35-26(37)20-6-10-24(31-14-20)36-16-33-34-17-36/h1-3,6-7,10-17,22H,4-5,8-9H2,(H,35,37)/b18-12-.
What are the key properties of 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?
6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,4-triazol-4-yl)-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 89464275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).