N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide

C22H23ClF4N4O4 — CID 163783461

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide (PubChem CID 163783461) has the molecular formula C22H23ClF4N4O4 and a molecular weight of 518.90 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide
• PubChem CID: 163783461
• Molecular Formula: C22H23ClF4N4O4
• Molecular Weight: 518.90 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CN=C(C(F)(F)F)C=N3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C22H23ClF4N4O4/c23-13-2-1-12(7-14(13)24)35-11-18(33)30-21-5-3-20(4-6-21,8-17(21)32)31-19(34)15-9-29-16(10-28-15)22(25,26)27/h1-2,7,10,15,17,32H,3-6,8-9,11H2,(H,30,33)(H,31,34)/t15?,17-,20?,21?/m0/s1
• InChIKey: MQOPXGDDBOFXQM-IIOYPNQNSA-N
• XLogP: 2.36
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.90
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide?

The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide (CID 163783461) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide.

What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide?

The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)C3CN=C(C(F)(F)F)C=N3)(CC1)C[C@@H]2O.

What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide?

The InChIKey is MQOPXGDDBOFXQM-IIOYPNQNSA-N. The full InChI is InChI=1S/C22H23ClF4N4O4/c23-13-2-1-12(7-14(13)24)35-11-18(33)30-21-5-3-20(4-6-21,8-17(21)32)31-19(34)15-9-29-16(10-28-15)22(25,26)27/h1-2,7,10,15,17,32H,3-6,8-9,11H2,(H,30,33)(H,31,34)/t15?,17-,20?,21?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide?

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide has a molecular weight of 518.90 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-2,3-dihydropyrazine-2-carboxamide is sourced from PubChem (CID 163783461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).