[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

C31H28F3N5O4 — CID 88959305

IUPAC[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESCc1noc(C)c1CCNC(=O)c1nccc2nc(-c3ccc(C[NH3+])cc3)c(-c3ccccc3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H27N5O2.C2HF3O2/c1-18-23(19(2)36-34-18)12-14-32-29(35)28-25-16-24(21-6-4-3-5-7-21)27(33-26(25)13-15-31-28)22-10-8-20(17-30)9-11-22;3-2(4,5)1(6)7/h3-11,13,15-16H,12,14,17,30H2,1-2H3,(H,32,35);(H,6,7)
InChIKeyNCOIQTQRUFBCHB-UHFFFAOYSA-N
MW591.59 g/mol
LogP3.58
Rot. Bonds7

About [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 88959305) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
PubChem CID88959305
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC Name[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESCc1noc(C)c1CCNC(=O)c1nccc2nc(-c3ccc(C[NH3+])cc3)c(-c3ccccc3)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H27N5O2.C2HF3O2/c1-18-23(19(2)36-34-18)12-14-32-29(35)28-25-16-24(21-6-4-3-5-7-21)27(33-26(25)13-15-31-28)22-10-8-20(17-30)9-11-22;3-2(4,5)1(6)7/h3-11,13,15-16H,12,14,17,30H2,1-2H3,(H,32,35);(H,6,7)
InChIKeyNCOIQTQRUFBCHB-UHFFFAOYSA-N
XLogP3.58
TPSA148.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-[4-(aminomethyl)phenyl]-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-phenyl-1,6-naphthyridine-5-carboxamide
CID 67247399
[4-[5-(2-acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 88959334
[4-[3-phenyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597087
[4-[3-phenyl-5-(4-phenylmethoxyphenyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 87232590
[4-[3-phenyl-5-(pyridin-2-ylmethylcarbamoyl)-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 140597105
[4-[5-[(2-morpholin-4-ium-4-yl-2-pyridin-3-ylethyl)carbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;bis(2,2,2-trifluoroacetate)
CID 88959446
N-(2-acetamidoethyl)-2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171927235
[4-[5-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524736
2-[4-(aminomethyl)phenyl]-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,6-naphthyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171927240
2-[4-(aminomethyl)phenyl]-N-(2-anilinoethyl)-3-phenyl-1,6-naphthyridine-5-carboxamide
CID 53251722
[4-[5-[[[4-(azaniumylmethyl)benzoyl]amino]methyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524501
[4-[5-[2-[4-(azaniumylmethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium
CID 58524189

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 88959305) is [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is Cc1noc(C)c1CCNC(=O)c1nccc2nc(-c3ccc(C[NH3+])cc3)c(-c3ccccc3)cc12.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is NCOIQTQRUFBCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2.C2HF3O2/c1-18-23(19(2)36-34-18)12-14-32-29(35)28-25-16-24(21-6-4-3-5-7-21)27(33-26(25)13-15-31-28)22-10-8-20(17-30)9-11-22;3-2(4,5)1(6)7/h3-11,13,15-16H,12,14,17,30H2,1-2H3,(H,32,35);(H,6,7).
What are the key properties of [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate?
[4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 591.59 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 88959305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).