3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one

C24H24F6N4O3 — CID 135890944

IUPAC3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(N2CCC(COC(CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C24H24F6N4O3/c25-23(26,27)17-10-15(11-18(12-17)24(28,29)30)19(13-35)37-14-22(16-4-2-1-3-5-16)6-8-34(9-7-22)20-31-21(36)33-32-20/h1-5,10-12,19,35H,6-9,13-14H2,(H2,31,32,33,36)
InChIKeyAXSCTSDUNHQVIR-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.42
Rot. Bonds7

About 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135890944) has the molecular formula C24H24F6N4O3 and a molecular weight of 530.47 g/mol. Its IUPAC name is 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135890944
Molecular FormulaC24H24F6N4O3
Molecular Weight530.47 g/mol
Exact Mass530.18
IUPAC Name3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(N2CCC(COC(CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)[nH]1
InChIInChI=1S/C24H24F6N4O3/c25-23(26,27)17-10-15(11-18(12-17)24(28,29)30)19(13-35)37-14-22(16-4-2-1-3-5-16)6-8-34(9-7-22)20-31-21(36)33-32-20/h1-5,10-12,19,35H,6-9,13-14H2,(H2,31,32,33,36)
InChIKeyAXSCTSDUNHQVIR-UHFFFAOYSA-N
XLogP4.42
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-2-[(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methoxy]ethanol
CID 149431985
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-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylic acid;3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 160957053
2-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-phenylpiperidin-4-yl)methoxy]acetamide
CID 23204459
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
CID 90221589
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
CID 157369731
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
tert-butyl (2S)-2-[[(1S,2S)-2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-1-phenylcyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 139974044

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135890944) is 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(N2CCC(COC(CO)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)[nH]1.
What is the InChIKey of 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AXSCTSDUNHQVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O3/c25-23(26,27)17-10-15(11-18(12-17)24(28,29)30)19(13-35)37-14-22(16-4-2-1-3-5-16)6-8-34(9-7-22)20-31-21(36)33-32-20/h1-5,10-12,19,35H,6-9,13-14H2,(H2,31,32,33,36).
What are the key properties of 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 530.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]methyl]-4-phenylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135890944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).