1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one

C24H20F9N3O — CID 86761036

IUPAC1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)C[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H20F9N3O/c25-22(26,27)17-3-1-15(2-4-17)21-10-14(9-19(37)12-35-34)7-8-36(21)13-16-11-18(23(28,29)30)5-6-20(16)24(31,32)33/h1-6,11-12,14,21H,7-10,13H2/t14-,21-/m1/s1
InChIKeyUHMPQDWMEXQIHO-SPLOXXLWSA-N
MW537.43 g/mol
LogP6.96
Rot. Bonds6

About 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one

1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one (PubChem CID 86761036) has the molecular formula C24H20F9N3O and a molecular weight of 537.43 g/mol. Its IUPAC name is 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
PubChem CID86761036
Molecular FormulaC24H20F9N3O
Molecular Weight537.43 g/mol
Exact Mass537.15
IUPAC Name1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)C[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H20F9N3O/c25-22(26,27)17-3-1-15(2-4-17)21-10-14(9-19(37)12-35-34)7-8-36(21)13-16-11-18(23(28,29)30)5-6-20(16)24(31,32)33/h1-6,11-12,14,21H,7-10,13H2/t14-,21-/m1/s1
InChIKeyUHMPQDWMEXQIHO-SPLOXXLWSA-N
XLogP6.96
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.43
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one?
The IUPAC name of 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one (CID 86761036) is 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one.
What is the SMILES notation for 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one?
The canonical SMILES for 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one is [N-]=[N+]=CC(=O)C[C@H]1CCN(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one?
The InChIKey is UHMPQDWMEXQIHO-SPLOXXLWSA-N. The full InChI is InChI=1S/C24H20F9N3O/c25-22(26,27)17-3-1-15(2-4-17)21-10-14(9-19(37)12-35-34)7-8-36(21)13-16-11-18(23(28,29)30)5-6-20(16)24(31,32)33/h1-6,11-12,14,21H,7-10,13H2/t14-,21-/m1/s1.
What are the key properties of 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one?
1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one has a molecular weight of 537.43 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]-3-diazopropan-2-one is sourced from PubChem (CID 86761036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).