4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one

C24H23F6N5O4 — CID 91414502

IUPAC4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(n2c([N+](=O)[O-])n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N5O4/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)39-13-22(16-5-3-2-4-6-16)8-7-19(12-31-22)34-20(35(37)38)32-33-21(34)36/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H,33,36)/t14-,19?,22?/m1/s1
InChIKeyAFJYKATULICEAW-QDAZHVTCSA-N
MW559.47 g/mol
LogP5.11
Rot. Bonds7

About 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one

4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one (PubChem CID 91414502) has the molecular formula C24H23F6N5O4 and a molecular weight of 559.47 g/mol. Its IUPAC name is 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one
PubChem CID91414502
Molecular FormulaC24H23F6N5O4
Molecular Weight559.47 g/mol
Exact Mass559.17
IUPAC Name4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(n2c([N+](=O)[O-])n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F6N5O4/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)39-13-22(16-5-3-2-4-6-16)8-7-19(12-31-22)34-20(35(37)38)32-33-21(34)36/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H,33,36)/t14-,19?,22?/m1/s1
InChIKeyAFJYKATULICEAW-QDAZHVTCSA-N
XLogP5.11
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one is C[C@@H](OCC1(c2ccccc2)CCC(n2c([N+](=O)[O-])n[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one?
The InChIKey is AFJYKATULICEAW-QDAZHVTCSA-N. The full InChI is InChI=1S/C24H23F6N5O4/c1-14(15-9-17(23(25,26)27)11-18(10-15)24(28,29)30)39-13-22(16-5-3-2-4-6-16)8-7-19(12-31-22)34-20(35(37)38)32-33-21(34)36/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H,33,36)/t14-,19?,22?/m1/s1.
What are the key properties of 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one?
4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one has a molecular weight of 559.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-3-nitro-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91414502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).