2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C22H23F3N4O3 — CID 137299387

IUPAC2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23F3N4O3/c1-31-18-8-4-17(5-9-18)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-6-19(7-3-15)32-22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30)
InChIKeyQKMSIVVAWKQEML-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.85
Rot. Bonds6

About 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299387) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299387
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23F3N4O3/c1-31-18-8-4-17(5-9-18)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-6-19(7-3-15)32-22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30)
InChIKeyQKMSIVVAWKQEML-UHFFFAOYSA-N
XLogP3.85
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
CID 137299438
CID 137299438
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
8-Amino-6-(4-methoxyphenyl)-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137651319
N-cyclohexyl-3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-oxo-1,2,4-triazole-1-carboxamide
CID 76336107
2-(2,4-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134794012
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299435
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299468
CID 137299529
CID 137299529
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299537

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299387) is 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is QKMSIVVAWKQEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-31-18-8-4-17(5-9-18)29-21(30)26-20(27-29)16-10-12-28(13-11-16)14-15-2-6-19(7-3-15)32-22(23,24)25/h2-9,16H,10-14H2,1H3,(H,26,27,30).
What are the key properties of 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 448.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).