4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one

C52H50F12N8O5 — CID 172919054

IUPAC4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(/C=N/O)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]C1(n2cn[nH]c2=O)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H26F6N4O3.C26H24F6N4O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)39-15-23(19-5-3-2-4-6-19)7-9-24(10-8-23,14-34-38)36-16-33-35-22(36)37;1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)38-15-23(19-6-4-3-5-7-19)8-10-24(33-2,11-9-23)36-16-34-35-22(36)37/h2-6,11-14,16-17,38H,7-10,15H2,1H3,(H,35,37);3-7,12-14,16-17H,8-11,15H2,1H3,(H,35,37)/b34-14+;/t2*17-,23?,24?/m11/s1
InChIKeyZNZWHORCJVOCCI-HOUSYLOFSA-N
MW1095.00 g/mol
LogP12.52
Rot. Bonds13

About 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one

4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one (PubChem CID 172919054) has the molecular formula C52H50F12N8O5 and a molecular weight of 1095.00 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
PubChem CID172919054
Molecular FormulaC52H50F12N8O5
Molecular Weight1095.00 g/mol
Exact Mass1094.37
IUPAC Name4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(/C=N/O)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]C1(n2cn[nH]c2=O)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C26H26F6N4O3.C26H24F6N4O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)39-15-23(19-5-3-2-4-6-19)7-9-24(10-8-23,14-34-38)36-16-33-35-22(36)37;1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)38-15-23(19-6-4-3-5-7-19)8-10-24(33-2,11-9-23)36-16-34-35-22(36)37/h2-6,11-14,16-17,38H,7-10,15H2,1H3,(H,35,37);3-7,12-14,16-17H,8-11,15H2,1H3,(H,35,37)/b34-14+;/t2*17-,23?,24?/m11/s1
InChIKeyZNZWHORCJVOCCI-HOUSYLOFSA-N
XLogP12.52
TPSA156.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.00
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one (CID 172919054) is 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one is C[C@@H](OCC1(c2ccccc2)CCC(/C=N/O)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]C1(n2cn[nH]c2=O)CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZNZWHORCJVOCCI-HOUSYLOFSA-N. The full InChI is InChI=1S/C26H26F6N4O3.C26H24F6N4O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)39-15-23(19-5-3-2-4-6-19)7-9-24(10-8-23,14-34-38)36-16-33-35-22(36)37;1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)38-15-23(19-6-4-3-5-7-19)8-10-24(33-2,11-9-23)36-16-34-35-22(36)37/h2-6,11-14,16-17,38H,7-10,15H2,1H3,(H,35,37);3-7,12-14,16-17H,8-11,15H2,1H3,(H,35,37)/b34-14+;/t2*17-,23?,24?/m11/s1.
What are the key properties of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one has a molecular weight of 1095.00 g/mol, XLogP of 12.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-[(E)-hydroxyiminomethyl]-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one;4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-isocyano-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 172919054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).