[(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

C26H29F3N4O3 — CID 11386527

About [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone

[(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 11386527) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
• PubChem CID: 11386527
• Molecular Formula: C26H29F3N4O3
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.22
• IUPAC Name: [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
• SMILES: O=C(C1CC(c2cccc(C(F)(F)F)c2)=NO1)N1CC[C@H](NC2CCC(O)(c3ccccn3)CC2)C1
• InChI: InChI=1S/C26H29F3N4O3/c27-26(28,29)18-5-3-4-17(14-18)21-15-22(36-32-21)24(34)33-13-9-20(16-33)31-19-7-10-25(35,11-8-19)23-6-1-2-12-30-23/h1-6,12,14,19-20,22,31,35H,7-11,13,15-16H2/t19?,20-,22?,25?/m0/s1
• InChIKey: DFDLISATUASRKI-WICCDYDPSA-N
• XLogP: 3.61
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?

The IUPAC name of [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 11386527) is [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone.

What is the SMILES notation for [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?

The canonical SMILES for [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C(C1CC(c2cccc(C(F)(F)F)c2)=NO1)N1CC[C@H](NC2CCC(O)(c3ccccn3)CC2)C1.

What is the InChIKey of [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?

The InChIKey is DFDLISATUASRKI-WICCDYDPSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c27-26(28,29)18-5-3-4-17(14-18)21-15-22(36-32-21)24(34)33-13-9-20(16-33)31-19-7-10-25(35,11-8-19)23-6-1-2-12-30-23/h1-6,12,14,19-20,22,31,35H,7-11,13,15-16H2/t19?,20-,22?,25?/m0/s1.

What are the key properties of [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone?

[(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 502.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 11386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).