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

C26H27F6N3O2 — CID 90221589

IUPAC4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-15-24(19-6-4-3-5-7-19)10-8-23(2,9-11-24)35-16-33-34-22(35)36/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,34,36)/t17-,23?,24?/m1/s1
InChIKeyODYAXGJHEKPVPD-ZPSAWSNLSA-N
MW527.51 g/mol
LogP6.61
Rot. Bonds6

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

4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one (PubChem CID 90221589) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
PubChem CID90221589
Molecular FormulaC26H27F6N3O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](OCC1(c2ccccc2)CCC(C)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-15-24(19-6-4-3-5-7-19)10-8-23(2,9-11-24)35-16-33-34-22(35)36/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,34,36)/t17-,23?,24?/m1/s1
InChIKeyODYAXGJHEKPVPD-ZPSAWSNLSA-N
XLogP6.61
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-ethyl-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 88901353
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
8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(butoxymethyl)-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 88901354
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
2-[(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidin-3-yl]acetamide
CID 58723330
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
CID 157369731
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-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-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one (CID 90221589) is 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-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-methyl-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-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one is C[C@@H](OCC1(c2ccccc2)CCC(C)(n2cn[nH]c2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ODYAXGJHEKPVPD-ZPSAWSNLSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-15-24(19-6-4-3-5-7-19)10-8-23(2,9-11-24)35-16-33-34-22(35)36/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,34,36)/t17-,23?,24?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one?
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one has a molecular weight of 527.51 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 90221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).