[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone

C26H23F3N6O4 — CID 11635241

IUPAC[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H23F3N6O4/c1-38-18-7-5-16(15-6-8-20(26(27,28)29)32-21(15)18)23-33-22(19(14-30)39-23)25(37)35-12-10-34(11-13-35)24(36)17-4-2-3-9-31-17/h2-9H,10-14,30H2,1H3
InChIKeyBGCHWNIVGPABJF-UHFFFAOYSA-N
MW540.50 g/mol
LogP3.37
Rot. Bonds5

About [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone

[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 11635241) has the molecular formula C26H23F3N6O4 and a molecular weight of 540.50 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID11635241
Molecular FormulaC26H23F3N6O4
Molecular Weight540.50 g/mol
Exact Mass540.17
IUPAC Name[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H23F3N6O4/c1-38-18-7-5-16(15-6-8-20(26(27,28)29)32-21(15)18)23-33-22(19(14-30)39-23)25(37)35-12-10-34(11-13-35)24(36)17-4-2-3-9-31-17/h2-9H,10-14,30H2,1H3
InChIKeyBGCHWNIVGPABJF-UHFFFAOYSA-N
XLogP3.37
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 11635241) is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is BGCHWNIVGPABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4/c1-38-18-7-5-16(15-6-8-20(26(27,28)29)32-21(15)18)23-33-22(19(14-30)39-23)25(37)35-12-10-34(11-13-35)24(36)17-4-2-3-9-31-17/h2-9H,10-14,30H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 540.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 11635241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).