[4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C26H32F3N5O2 — CID 170734102

About [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 170734102) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 170734102
• Molecular Formula: C26H32F3N5O2
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.25
• IUPAC Name: [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: C=Nc1c(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccnc1NCC1CCC(N)CC1
• InChI: InChI=1S/C26H32F3N5O2/c1-31-23-22(10-13-32-24(23)33-16-17-2-6-20(30)7-3-17)18-11-14-34(15-12-18)25(35)19-4-8-21(9-5-19)36-26(27,28)29/h4-5,8-10,13,17-18,20H,1-3,6-7,11-12,14-16,30H2,(H,32,33)
• InChIKey: AKINYPBHMSTXFO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 92.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 170734102) is [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is C=Nc1c(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)ccnc1NCC1CCC(N)CC1.

What is the InChIKey of [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The InChIKey is AKINYPBHMSTXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-31-23-22(10-13-32-24(23)33-16-17-2-6-20(30)7-3-17)18-11-14-34(15-12-18)25(35)19-4-8-21(9-5-19)36-26(27,28)29/h4-5,8-10,13,17-18,20H,1-3,6-7,11-12,14-16,30H2,(H,32,33).

What are the key properties of [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

[4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 503.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(4-aminocyclohexyl)methylamino]-3-(methylideneamino)-4-pyridinyl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 170734102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).