6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

C25H22ClF3N4O2 — CID 89463727

About 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide

6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 89463727) has the molecular formula C25H22ClF3N4O2 and a molecular weight of 502.92 g/mol. Its IUPAC name is 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 89463727
• Molecular Formula: C25H22ClF3N4O2
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.14
• IUPAC Name: 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
• SMILES: Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)c(Cl)n4)c3)CC2)cn1
• InChI: InChI=1S/C25H22ClF3N4O2/c26-23-20(25(27,28)29)9-11-22(33-23)35-19-3-1-2-16(13-19)12-15-4-7-18(8-5-15)32-24(34)17-6-10-21(30)31-14-17/h1-3,6,9-14,18H,4-5,7-8H2,(H2,30,31)(H,32,34)/b15-12-
• InChIKey: ITYXAFVJEULGEI-QINSGFPZSA-N
• XLogP: 6.28
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide (CID 89463727) is 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)c(Cl)n4)c3)CC2)cn1.

What is the InChIKey of 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is ITYXAFVJEULGEI-QINSGFPZSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2/c26-23-20(25(27,28)29)9-11-22(33-23)35-19-3-1-2-16(13-19)12-15-4-7-18(8-5-15)32-24(34)17-6-10-21(30)31-14-17/h1-3,6,9-14,18H,4-5,7-8H2,(H2,30,31)(H,32,34)/b15-12-.

What are the key properties of 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide?

6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 502.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[4-[[3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 89463727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).