2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid

C18H19F3N4O2 — CID 123215620

About 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid

2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid (PubChem CID 123215620) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid
• PubChem CID: 123215620
• Molecular Formula: C18H19F3N4O2
• Molecular Weight: 380.37 g/mol
• Exact Mass: 380.15
• IUPAC Name: 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid
• SMILES: CC[C@@H]1C[C@@H](CC(=O)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C18H19F3N4O2/c1-2-10-5-9(7-14(26)27)6-11(10)17-24-15(18(19,20)21)13-8-23-16-12(25(13)17)3-4-22-16/h3-4,8-11,22H,2,5-7H2,1H3,(H,26,27)/t9-,10-,11+/m1/s1
• InChIKey: KXAJSKMFDKLSFJ-MXWKQRLJSA-N
• XLogP: 4.22
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.37
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid?

The IUPAC name of 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid (CID 123215620) is 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid is CC[C@@H]1C[C@@H](CC(=O)O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.

What is the InChIKey of 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid?

The InChIKey is KXAJSKMFDKLSFJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-2-10-5-9(7-14(26)27)6-11(10)17-24-15(18(19,20)21)13-8-23-16-12(25(13)17)3-4-22-16/h3-4,8-11,22H,2,5-7H2,1H3,(H,26,27)/t9-,10-,11+/m1/s1.

What are the key properties of 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid?

2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid has a molecular weight of 380.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetic acid is sourced from PubChem (CID 123215620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).