(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride

C18H22ClF2N5O — CID 120955496

IUPAC(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H21F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h1-3,5-6,13-14,21H,4,7-11H2,(H,22,23,24);1H
InChIKeySLDWMVGBVVJXAX-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.60
Rot. Bonds3

About (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride

(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120955496) has the molecular formula C18H22ClF2N5O and a molecular weight of 397.86 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120955496
Molecular FormulaC18H22ClF2N5O
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H21F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h1-3,5-6,13-14,21H,4,7-11H2,(H,22,23,24);1H
InChIKeySLDWMVGBVVJXAX-UHFFFAOYSA-N
XLogP2.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97351533
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
2-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidine
CID 124615473
2-cyclopentyl-1-[(3S)-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111158
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
N-(1-cyanocyclohexyl)-2-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]acetamide;hydrochloride
CID 86820309

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride (CID 120955496) is (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC(F)(F)CN1)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is SLDWMVGBVVJXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h1-3,5-6,13-14,21H,4,7-11H2,(H,22,23,24);1H.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120955496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).