4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C17H26F3N5O — CID 72843896

IUPAC4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(CN2CCCC2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H26F3N5O/c1-23-14(12-24-8-2-3-9-24)21-22-16(23)13-5-10-25(11-6-13)15(26)4-7-17(18,19)20/h13H,2-12H2,1H3
InChIKeyBDSNFIOOAWINOP-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.46
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 72843896) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID72843896
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(CN2CCCC2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C17H26F3N5O/c1-23-14(12-24-8-2-3-9-24)21-22-16(23)13-5-10-25(11-6-13)15(26)4-7-17(18,19)20/h13H,2-12H2,1H3
InChIKeyBDSNFIOOAWINOP-UHFFFAOYSA-N
XLogP2.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylacetyl)piperidine
CID 70782816
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
1-[3-(Propan-2-YL)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL]pentan-1-one
CID 53193646
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70719842
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 56814475
1-(cycloheptylcarbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70750964
2-cyclopropyl-N,2-dimethyl-N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
CID 132391835
1-ethyl-N-methyl-N-{[8-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopropane-1-carboxamide
CID 136560297
3,3-dimethyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 67977981
5-methyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-1-one
CID 123760905
(1,3-dimethylpiperidin-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276051
1-[[1-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]cyclopropyl]methyl]pyrrolidin-2-one
CID 143301896

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 72843896) is 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is Cn1c(CN2CCCC2)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is BDSNFIOOAWINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c1-23-14(12-24-8-2-3-9-24)21-22-16(23)13-5-10-25(11-6-13)15(26)4-7-17(18,19)20/h13H,2-12H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 373.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72843896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).