5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C21H20F3N5O3 — CID 154546476

IUPAC5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILES[H]/N=C1\CCCC1NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C21H20F3N5O3/c1-31-14-7-5-11(10-6-8-16(21(22,23)24)28-17(10)14)20-29-18(15(9-25)32-20)19(30)27-13-4-2-3-12(13)26/h5-8,13,26H,2-4,9,25H2,1H3,(H,27,30)/b26-12+
InChIKeyQMCSWKZDLLZZSJ-RPPGKUMJSA-N
MW447.42 g/mol
LogP3.68
Rot. Bonds5

About 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 154546476) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID154546476
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILES[H]/N=C1\CCCC1NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C21H20F3N5O3/c1-31-14-7-5-11(10-6-8-16(21(22,23)24)28-17(10)14)20-29-18(15(9-25)32-20)19(30)27-13-4-2-3-12(13)26/h5-8,13,26H,2-4,9,25H2,1H3,(H,27,30)/b26-12+
InChIKeyQMCSWKZDLLZZSJ-RPPGKUMJSA-N
XLogP3.68
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 154546476) is 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is [H]/N=C1\CCCC1NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN.
What is the InChIKey of 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is QMCSWKZDLLZZSJ-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-31-14-7-5-11(10-6-8-16(21(22,23)24)28-17(10)14)20-29-18(15(9-25)32-20)19(30)27-13-4-2-3-12(13)26/h5-8,13,26H,2-4,9,25H2,1H3,(H,27,30)/b26-12+.
What are the key properties of 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 154546476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).