2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid

C27H31F3N4O4 — CID 163770739

About 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 163770739) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid
• PubChem CID: 163770739
• Molecular Formula: C27H31F3N4O4
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)nc(N2C3CC[C@H]2C=C(OCc2c(C4CCCCC4C(F)(F)F)noc2C2CC2)C3)n1
• InChI: InChI=1S/C27H31F3N4O4/c1-14-10-22(25(35)36)32-26(31-14)34-16-8-9-17(34)12-18(11-16)37-13-20-23(33-38-24(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h10-11,15-17,19,21H,2-9,12-13H2,1H3,(H,35,36)/t16-,17?,19?,21?/m0/s1
• InChIKey: MGEUJCBPPJKSLN-CFPKBJOXSA-N
• XLogP: 6.03
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The IUPAC name of 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid (CID 163770739) is 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2C3CC[C@H]2C=C(OCc2c(C4CCCCC4C(F)(F)F)noc2C2CC2)C3)n1.

What is the InChIKey of 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid?

The InChIKey is MGEUJCBPPJKSLN-CFPKBJOXSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-14-10-22(25(35)36)32-26(31-14)34-16-8-9-17(34)12-18(11-16)37-13-20-23(33-38-24(20)15-6-7-15)19-4-2-3-5-21(19)27(28,29)30/h10-11,15-17,19,21H,2-9,12-13H2,1H3,(H,35,36)/t16-,17?,19?,21?/m0/s1.

What are the key properties of 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid?

2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[[5-cyclopropyl-3-[2-(trifluoromethyl)cyclohexyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 163770739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).