(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide

C24H30ClF4N3O4 — CID 142586078

About (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide

(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 142586078) has the molecular formula C24H30ClF4N3O4 and a molecular weight of 535.97 g/mol. Its IUPAC name is (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 142586078
• Molecular Formula: C24H30ClF4N3O4
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.19
• IUPAC Name: (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC3CCC(C(F)(F)F)CN3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C24H30ClF4N3O4/c25-17-4-3-16(9-18(17)26)36-13-20(34)32-23-7-5-22(6-8-23,10-19(23)33)21(35)31-12-15-2-1-14(11-30-15)24(27,28)29/h3-4,9,14-15,19,30,33H,1-2,5-8,10-13H2,(H,31,35)(H,32,34)/t14?,15?,19-,22?,23?/m0/s1
• InChIKey: FBMGPHLYJOHSGE-YPSHEKIJSA-N
• XLogP: 3.08
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 142586078) is (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

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

The canonical SMILES for (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCC3CCC(C(F)(F)F)CN3)(CC1)C[C@@H]2O.

What is the InChIKey of (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is FBMGPHLYJOHSGE-YPSHEKIJSA-N. The full InChI is InChI=1S/C24H30ClF4N3O4/c25-17-4-3-16(9-18(17)26)36-13-20(34)32-23-7-5-22(6-8-23,10-19(23)33)21(35)31-12-15-2-1-14(11-30-15)24(27,28)29/h3-4,9,14-15,19,30,33H,1-2,5-8,10-13H2,(H,31,35)(H,32,34)/t14?,15?,19-,22?,23?/m0/s1.

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

(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 535.97 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 142586078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).