[5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone

About [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone

[5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone (PubChem CID 162551270) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name	[5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone
PubChem CID	162551270
Molecular Formula	C28H26F4N6O3
Molecular Weight	570.55 g/mol
Exact Mass	570.20
IUPAC Name	[5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone
SMILES	[H]/N=C(\c1ccncc1F)C1CCN(C(=O)c2nc(-c3ccc(OCC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
InChI	InChI=1S/C28H26F4N6O3/c1-2-40-20-5-3-17(16-4-6-22(28(30,31)32)36-24(16)20)26-37-25(21(13-33)41-26)27(39)38-11-8-15(9-12-38)23(34)18-7-10-35-14-19(18)29/h3-7,10,14-15,34H,2,8-9,11-13,33H2,1H3/b34-23-
InChIKey	UWEMZIYUVAZQKY-XSVYLIDLSA-N
XLogP	5.22
TPSA	131.22 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone?

The IUPAC name of [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone (CID 162551270) is [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone?

The canonical SMILES for [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone is [H]/N=C(\c1ccncc1F)C1CCN(C(=O)c2nc(-c3ccc(OCC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1.

What is the InChIKey of [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone?

The InChIKey is UWEMZIYUVAZQKY-XSVYLIDLSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-2-40-20-5-3-17(16-4-6-22(28(30,31)32)36-24(16)20)26-37-25(21(13-33)41-26)27(39)38-11-8-15(9-12-38)23(34)18-7-10-35-14-19(18)29/h3-7,10,14-15,34H,2,8-9,11-13,33H2,1H3/b34-23-.

What are the key properties of [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone?

[5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone has a molecular weight of 570.55 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[8-ethoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(3-fluoropyridine-4-carboximidoyl)piperidin-1-yl]methanone is sourced from PubChem (CID 162551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).