(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide

C24H22F4N2O2 — CID 170059439

About (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide

(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 170059439) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
• PubChem CID: 170059439
• Molecular Formula: C24H22F4N2O2
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.16
• IUPAC Name: (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide
• SMILES: O=C(Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12)[C@@H]1CC2(F)CC1C2
• InChI: InChI=1S/C24H22F4N2O2/c25-23-8-16(9-23)19(10-23)22(31)30-21-11-29-20-6-3-15(7-18(20)21)13-32-12-14-1-4-17(5-2-14)24(26,27)28/h1-7,11,16,19,29H,8-10,12-13H2,(H,30,31)/t16?,19-,23?/m1/s1
• InChIKey: IQRXBHYGPLIHAE-VCDSYBKSSA-N
• XLogP: 5.98
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide?

The IUPAC name of (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide (CID 170059439) is (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide.

What is the SMILES notation for (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide?

The canonical SMILES for (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide is O=C(Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12)[C@@H]1CC2(F)CC1C2.

What is the InChIKey of (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide?

The InChIKey is IQRXBHYGPLIHAE-VCDSYBKSSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c25-23-8-16(9-23)19(10-23)22(31)30-21-11-29-20-6-3-15(7-18(20)21)13-32-12-14-1-4-17(5-2-14)24(26,27)28/h1-7,11,16,19,29H,8-10,12-13H2,(H,30,31)/t16?,19-,23?/m1/s1.

What are the key properties of (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide?

(2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 446.44 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-fluoro-N-[5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1H-indol-3-yl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 170059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).