5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H31F6N5O2 — CID 123937803

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123937803) has the molecular formula C34H31F6N5O2 and a molecular weight of 655.64 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 123937803
• Molecular Formula: C34H31F6N5O2
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.24
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CC12CCC(c3c(C(F)(F)F)nn(CC(=O)NC(Cc4cc(F)cc(F)c4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)c31)C2(C)C
• InChI: InChI=1S/C34H31F6N5O2/c1-32(2)23-8-9-33(32,3)30-27(23)29(34(38,39)40)44-45(30)16-26(46)43-25(13-17-11-19(35)15-20(36)12-17)28-21(5-4-10-42-28)18-6-7-24(37)22(14-18)31(41)47/h4-7,10-12,14-15,23,25H,8-9,13,16H2,1-3H3,(H2,41,47)(H,43,46)
• InChIKey: BYRHMAYLRLRAGG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123937803) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC12CCC(c3c(C(F)(F)F)nn(CC(=O)NC(Cc4cc(F)cc(F)c4)c4ncccc4-c4ccc(F)c(C(N)=O)c4)c31)C2(C)C.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is BYRHMAYLRLRAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F6N5O2/c1-32(2)23-8-9-33(32,3)30-27(23)29(34(38,39)40)44-45(30)16-26(46)43-25(13-17-11-19(35)15-20(36)12-17)28-21(5-4-10-42-28)18-6-7-24(37)22(14-18)31(41)47/h4-7,10-12,14-15,23,25H,8-9,13,16H2,1-3H3,(H2,41,47)(H,43,46).

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 655.64 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123937803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).