(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine

C22H22F6N2O3 — CID 59693676

IUPAC(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC([N+](=O)[O-])CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O3/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)33-13-20(16-5-3-2-4-6-16)8-7-19(12-29-20)30(31)32/h2-6,9-11,14,19,29H,7-8,12-13H2,1H3/t14-,19?,20-/m1/s1
InChIKeyMTQSDYQFRCEGTH-MZHJXXHWSA-N
MW476.42 g/mol
LogP5.73
Rot. Bonds6

About (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine

(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine (PubChem CID 59693676) has the molecular formula C22H22F6N2O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
PubChem CID59693676
Molecular FormulaC22H22F6N2O3
Molecular Weight476.42 g/mol
Exact Mass476.15
IUPAC Name(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CCC([N+](=O)[O-])CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F6N2O3/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)33-13-20(16-5-3-2-4-6-16)8-7-19(12-29-20)30(31)32/h2-6,9-11,14,19,29H,7-8,12-13H2,1H3/t14-,19?,20-/m1/s1
InChIKeyMTQSDYQFRCEGTH-MZHJXXHWSA-N
XLogP5.73
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928
4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one
CID 91414502
3-[(3S,6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-1,1-dimethylurea
CID 88947957
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate
CID 58701910
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
(8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4,7-triazecane-2,5-dione
CID 129287588
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
CID 52945787
carbanide;ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidine-3-carboxylate;molecular hydrogen;palladium
CID 161390868
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-tetrazol-5-one
CID 135446060
(6S)-3-amino-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-2-one
CID 58718554
N-[(6S)-6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]pyridin-2-amine
CID 88969535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine?
The IUPAC name of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine (CID 59693676) is (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine.
What is the SMILES notation for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine?
The canonical SMILES for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine is C[C@@H](OC[C@@]1(c2ccccc2)CCC([N+](=O)[O-])CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine?
The InChIKey is MTQSDYQFRCEGTH-MZHJXXHWSA-N. The full InChI is InChI=1S/C22H22F6N2O3/c1-14(15-9-17(21(23,24)25)11-18(10-15)22(26,27)28)33-13-20(16-5-3-2-4-6-16)8-7-19(12-29-20)30(31)32/h2-6,9-11,14,19,29H,7-8,12-13H2,1H3/t14-,19?,20-/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine?
(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine has a molecular weight of 476.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-nitro-2-phenylpiperidine is sourced from PubChem (CID 59693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).