N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

C29H32F3N3O3 — CID 142217715

About N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (PubChem CID 142217715) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
• PubChem CID: 142217715
• Molecular Formula: C29H32F3N3O3
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
• SMILES: COc1cc(-c2cc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)ccn2)cc(C2CC2)c1OC
• InChI: InChI=1S/C29H32F3N3O3/c1-36-27-17-21(16-25(20-3-4-20)28(27)37-2)26-15-19(9-14-34-26)18-35(23-10-12-33-13-11-23)22-5-7-24(8-6-22)38-29(30,31)32/h5-9,14-17,20,23,33H,3-4,10-13,18H2,1-2H3
• InChIKey: YTOHDCXIPBCIOD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The IUPAC name of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (CID 142217715) is N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

What is the SMILES notation for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The canonical SMILES for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is COc1cc(-c2cc(CN(c3ccc(OC(F)(F)F)cc3)C3CCNCC3)ccn2)cc(C2CC2)c1OC.

What is the InChIKey of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The InChIKey is YTOHDCXIPBCIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-36-27-17-21(16-25(20-3-4-20)28(27)37-2)26-15-19(9-14-34-26)18-35(23-10-12-33-13-11-23)22-5-7-24(8-6-22)38-29(30,31)32/h5-9,14-17,20,23,33H,3-4,10-13,18H2,1-2H3.

What are the key properties of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine has a molecular weight of 527.59 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 142217715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).