2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione

C30H28F3N5O5 — CID 169227528

IUPAC2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)c(=O)[nH]1
InChIInChI=1S/C30H28F3N5O5/c31-30(32,33)42-25-4-2-1-3-23(25)27-24(28(43-36-27)17-5-6-17)16-41-22-13-20-11-12-21(14-22)37(20)18-7-9-19(10-8-18)38-29(40)35-26(39)15-34-38/h1-4,7-10,15,17,20-22H,5-6,11-14,16H2,(H,35,39,40)
InChIKeyAZLXRTRDIJJQBX-UHFFFAOYSA-N
MW595.58 g/mol
LogP5.07
Rot. Bonds8

About 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione

2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 169227528) has the molecular formula C30H28F3N5O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID169227528
Molecular FormulaC30H28F3N5O5
Molecular Weight595.58 g/mol
Exact Mass595.20
IUPAC Name2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)c(=O)[nH]1
InChIInChI=1S/C30H28F3N5O5/c31-30(32,33)42-25-4-2-1-3-23(25)27-24(28(43-36-27)17-5-6-17)16-41-22-13-20-11-12-21(14-22)37(20)18-7-9-19(10-8-18)38-29(40)35-26(39)15-34-38/h1-4,7-10,15,17,20-22H,5-6,11-14,16H2,(H,35,39,40)
InChIKeyAZLXRTRDIJJQBX-UHFFFAOYSA-N
XLogP5.07
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

3-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 169274056
1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
CID 118422130
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 118407656
6-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 140625189
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 118407647
5-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindazole-3-carboxylic acid
CID 123506402
methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate
CID 67983726
4-[[8-(4-bromo-1,3-thiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155631363
2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3,5-dioxo-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazine-6-carbonitrile
CID 169227540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione (CID 169227528) is 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is AZLXRTRDIJJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O5/c31-30(32,33)42-25-4-2-1-3-23(25)27-24(28(43-36-27)17-5-6-17)16-41-22-13-20-11-12-21(14-22)37(20)18-7-9-19(10-8-18)38-29(40)35-26(39)15-34-38/h1-4,7-10,15,17,20-22H,5-6,11-14,16H2,(H,35,39,40).
What are the key properties of 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione?
2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 595.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 169227528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).