6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one

C24H23F4N5O2 — CID 135859579

IUPAC6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H23F4N5O2/c25-19-7-1-16(2-8-19)15-32-11-13-33(14-12-32)21(34)10-9-20-23(35)29-22(31-30-20)17-3-5-18(6-4-17)24(26,27)28/h1-8H,9-15H2,(H,29,31,35)
InChIKeyDNXLZRUISGDLMF-UHFFFAOYSA-N
MW489.47 g/mol
LogP3.27
Rot. Bonds6

About 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one

6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135859579) has the molecular formula C24H23F4N5O2 and a molecular weight of 489.47 g/mol. Its IUPAC name is 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
PubChem CID135859579
Molecular FormulaC24H23F4N5O2
Molecular Weight489.47 g/mol
Exact Mass489.18
IUPAC Name6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H23F4N5O2/c25-19-7-1-16(2-8-19)15-32-11-13-33(14-12-32)21(34)10-9-20-23(35)29-22(31-30-20)17-3-5-18(6-4-17)24(26,27)28/h1-8H,9-15H2,(H,29,31,35)
InChIKeyDNXLZRUISGDLMF-UHFFFAOYSA-N
XLogP3.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-[4-[(4-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135859064
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-(1H-benzimidazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17468527
N-ethyl-N-methyl-3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135859577
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
N-methyl-3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872323
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one (CID 135859579) is 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DNXLZRUISGDLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O2/c25-19-7-1-16(2-8-19)15-32-11-13-33(14-12-32)21(34)10-9-20-23(35)29-22(31-30-20)17-3-5-18(6-4-17)24(26,27)28/h1-8H,9-15H2,(H,29,31,35).
What are the key properties of 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one?
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 489.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135859579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).