(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine

C19H19F3N2O3 — CID 69066551

IUPAC(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
SMILESO=[N+]([O-])c1cc(CO[C@@H]2CCNCC2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)15-8-13(9-16(10-15)24(25)26)12-27-18-6-7-23-11-17(18)14-4-2-1-3-5-14/h1-5,8-10,17-18,23H,6-7,11-12H2/t17?,18-/m1/s1
InChIKeyJIELFXCQAVINFM-QRWMCTBCSA-N
MW380.37 g/mol
LogP4.28
Rot. Bonds5

About (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine

(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine (PubChem CID 69066551) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine.

Molecular Properties

Compound Name(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
PubChem CID69066551
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
SMILESO=[N+]([O-])c1cc(CO[C@@H]2CCNCC2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)15-8-13(9-16(10-15)24(25)26)12-27-18-6-7-23-11-17(18)14-4-2-1-3-5-14/h1-5,8-10,17-18,23H,6-7,11-12H2/t17?,18-/m1/s1
InChIKeyJIELFXCQAVINFM-QRWMCTBCSA-N
XLogP4.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine?
The IUPAC name of (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine (CID 69066551) is (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine.
What is the SMILES notation for (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine?
The canonical SMILES for (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine is O=[N+]([O-])c1cc(CO[C@@H]2CCNCC2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine?
The InChIKey is JIELFXCQAVINFM-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)15-8-13(9-16(10-15)24(25)26)12-27-18-6-7-23-11-17(18)14-4-2-1-3-5-14/h1-5,8-10,17-18,23H,6-7,11-12H2/t17?,18-/m1/s1.
What are the key properties of (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine?
(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine has a molecular weight of 380.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine is sourced from PubChem (CID 69066551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).