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

C16H24F3N5O — CID 70712377

IUPAC3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3
InChIKeyUOVSPTAFXSTPFQ-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.07
Rot. Bonds4

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

3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70712377) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70712377
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3
InChIKeyUOVSPTAFXSTPFQ-UHFFFAOYSA-N
XLogP2.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 53608707
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
2-[3-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 6489356
1-(3-ethoxypropanoyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70704939
(5S)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625577
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
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 53506090
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55618529
2,2,2-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 63374907

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70712377) is 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is UOVSPTAFXSTPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-22-13(11-23-6-2-3-7-23)20-21-15(22)12-5-4-8-24(10-12)14(25)9-16(17,18)19/h12H,2-11H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 359.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70712377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).