1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone

C17H21F2N5O — CID 124627547

IUPAC1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone
SMILESCCn1cnnc1[C@@H]1CCCN(C(=O)C(F)(F)c2ncccc2C)C1
InChIInChI=1S/C17H21F2N5O/c1-3-23-11-21-22-15(23)13-7-5-9-24(10-13)16(25)17(18,19)14-12(2)6-4-8-20-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyCFHAALUFTHQDSR-CYBMUJFWSA-N
MW349.39 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone

1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone (PubChem CID 124627547) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone
PubChem CID124627547
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC Name1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone
SMILESCCn1cnnc1[C@@H]1CCCN(C(=O)C(F)(F)c2ncccc2C)C1
InChIInChI=1S/C17H21F2N5O/c1-3-23-11-21-22-15(23)13-7-5-9-24(10-13)16(25)17(18,19)14-12(2)6-4-8-20-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyCFHAALUFTHQDSR-CYBMUJFWSA-N
XLogP2.50
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-(2-ethyl-6-methylphenyl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75443272
1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538179
[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735
[(3R)-3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 95111399
(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)-N-[4-[(R)-methylsulfinyl]phenyl]piperidine-1-carboxamide
CID 97334567
2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
CID 86935419
6-cyclopropyl-3-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136563629
[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 154737982
(3-fluoro-4-methylphenyl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192778
N-(1-tert-butylpyrazol-4-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75476594
5-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
CID 75442478
(3S)-N-(1,3-dihydro-2-benzofuran-5-yl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97349988

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone (CID 124627547) is 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone is CCn1cnnc1[C@@H]1CCCN(C(=O)C(F)(F)c2ncccc2C)C1.
What is the InChIKey of 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone?
The InChIKey is CFHAALUFTHQDSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-3-23-11-21-22-15(23)13-7-5-9-24(10-13)16(25)17(18,19)14-12(2)6-4-8-20-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone?
1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone has a molecular weight of 349.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2,2-difluoro-2-(3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 124627547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).