2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C24H24F5N5O2 — CID 154667187

IUPAC2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(c1ccc2c(N3CCn4c(nn(CC(F)F)c4=O)C3)cccc2c1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C24H24F5N5O2/c25-20(26)13-34-23(36)33-10-9-31(14-21(33)30-34)19-5-1-3-15-11-16(6-7-18(15)19)22(35)32-8-2-4-17(12-32)24(27,28)29/h1,3,5-7,11,17,20H,2,4,8-10,12-14H2/t17-/m0/s1
InChIKeyREGSHMVUCVQUKU-KRWDZBQOSA-N
MW509.48 g/mol
LogP3.90
Rot. Bonds4

About 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 154667187) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID154667187
Molecular FormulaC24H24F5N5O2
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC Name2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=C(c1ccc2c(N3CCn4c(nn(CC(F)F)c4=O)C3)cccc2c1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C24H24F5N5O2/c25-20(26)13-34-23(36)33-10-9-31(14-21(33)30-34)19-5-1-3-15-11-16(6-7-18(15)19)22(35)32-8-2-4-17(12-32)24(27,28)29/h1,3,5-7,11,17,20H,2,4,8-10,12-14H2/t17-/m0/s1
InChIKeyREGSHMVUCVQUKU-KRWDZBQOSA-N
XLogP3.90
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Related Compounds

[5-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)naphthalen-2-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 154667237
naphthalen-1-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51556451
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
(6-fluoro-2-pyridinyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 115496980
2-[6-(piperidine-1-carbonyl)naphthalen-1-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 154667394
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 154667187) is 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=C(c1ccc2c(N3CCn4c(nn(CC(F)F)c4=O)C3)cccc2c1)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is REGSHMVUCVQUKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c25-20(26)13-34-23(36)33-10-9-31(14-21(33)30-34)19-5-1-3-15-11-16(6-7-18(15)19)22(35)32-8-2-4-17(12-32)24(27,28)29/h1,3,5-7,11,17,20H,2,4,8-10,12-14H2/t17-/m0/s1.
What are the key properties of 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 509.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-7-[6-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]naphthalen-1-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 154667187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).