2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

C29H29F5N4O5 — CID 157176979

About 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate

2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 157176979) has the molecular formula C29H29F5N4O5 and a molecular weight of 608.56 g/mol. Its IUPAC name is 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• PubChem CID: 157176979
• Molecular Formula: C29H29F5N4O5
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.21
• IUPAC Name: 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
• SMILES: C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OCC(F)F)C(=O)CCc1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C29H29F5N4O5/c1-17(23(39)12-9-18-7-10-20(11-8-18)25-36-27(43-37-25)29(32,33)34)35-26(40)22-15-21(19-5-3-2-4-6-19)13-14-38(22)28(41)42-16-24(30)31/h2-8,10-11,17,21-22,24H,9,12-16H2,1H3,(H,35,40)/t17-,21-,22+/m0/s1
• InChIKey: AOCWSGJLXSIGSG-BULFRSBZSA-N
• XLogP: 5.41
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The IUPAC name of 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate (CID 157176979) is 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate.

What is the SMILES notation for 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The canonical SMILES for 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is C[C@H](NC(=O)[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)OCC(F)F)C(=O)CCc1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

The InChIKey is AOCWSGJLXSIGSG-BULFRSBZSA-N. The full InChI is InChI=1S/C29H29F5N4O5/c1-17(23(39)12-9-18-7-10-20(11-8-18)25-36-27(43-37-25)29(32,33)34)35-26(40)22-15-21(19-5-3-2-4-6-19)13-14-38(22)28(41)42-16-24(30)31/h2-8,10-11,17,21-22,24H,9,12-16H2,1H3,(H,35,40)/t17-,21-,22+/m0/s1.

What are the key properties of 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate?

2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 608.56 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 157176979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).