methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C29H30F9NO2 — CID 90966377

About methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 90966377) has the molecular formula C29H30F9NO2 and a molecular weight of 595.55 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• PubChem CID: 90966377
• Molecular Formula: C29H30F9NO2
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.21
• IUPAC Name: methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
• SMILES: COC(=O)C[C@H]1CCN([C@H](C=CC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C29H30F9NO2/c1-17(2)4-11-24(22-16-21(28(33,34)35)9-10-23(22)29(36,37)38)39-13-12-18(15-26(40)41-3)14-25(39)19-5-7-20(8-6-19)27(30,31)32/h4-11,16-18,24-25H,12-15H2,1-3H3/t18-,24+,25-/m0/s1
• InChIKey: NQOQPAJIOILBOE-MUEKUWCCSA-N
• XLogP: 9.01
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 90966377) is methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)C[C@H]1CCN([C@H](C=CC(C)C)c2cc(C(F)(F)F)ccc2C(F)(F)F)[C@H](c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

The InChIKey is NQOQPAJIOILBOE-MUEKUWCCSA-N. The full InChI is InChI=1S/C29H30F9NO2/c1-17(2)4-11-24(22-16-21(28(33,34)35)9-10-23(22)29(36,37)38)39-13-12-18(15-26(40)41-3)14-25(39)19-5-7-20(8-6-19)27(30,31)32/h4-11,16-18,24-25H,12-15H2,1-3H3/t18-,24+,25-/m0/s1.

What are the key properties of methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?

methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 595.55 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 90966377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).