3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C32H35F6NO3 — CID 166658933

About 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 166658933) has the molecular formula C32H35F6NO3 and a molecular weight of 595.62 g/mol. Its IUPAC name is 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 166658933
• Molecular Formula: C32H35F6NO3
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.25
• IUPAC Name: 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC(C1C[C@@H]3C[C@@H]1CN3C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1
• InChI: InChI=1S/C32H35F6NO3/c1-16(30(40)41)29(19-4-5-19)20-6-3-18-7-10-27(42-28(18)12-20)25-14-23-11-21(25)15-39(23)17(2)24-13-22(31(33,34)35)8-9-26(24)32(36,37)38/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,40,41)/t16?,17?,21-,23+,25?,27?,29?/m1/s1
• InChIKey: DYMPASCBTMJAJP-CBEFUODXSA-N
• XLogP: 8.10
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 166658933) is 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC(C1C[C@@H]3C[C@@H]1CN3C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1.

What is the InChIKey of 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is DYMPASCBTMJAJP-CBEFUODXSA-N. The full InChI is InChI=1S/C32H35F6NO3/c1-16(30(40)41)29(19-4-5-19)20-6-3-18-7-10-27(42-28(18)12-20)25-14-23-11-21(25)15-39(23)17(2)24-13-22(31(33,34)35)8-9-26(24)32(36,37)38/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,40,41)/t16?,17?,21-,23+,25?,27?,29?/m1/s1.

What are the key properties of 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 595.62 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 166658933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).