(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine

C15H18F2N4 — CID 164639320

IUPAC(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine
SMILESFc1ccc(CCN2CCC[C@H](n3ccnn3)C2)cc1F
InChIInChI=1S/C15H18F2N4/c16-14-4-3-12(10-15(14)17)5-8-20-7-1-2-13(11-20)21-9-6-18-19-21/h3-4,6,9-10,13H,1-2,5,7-8,11H2/t13-/m0/s1
InChIKeyPFZRMCNCMUAPKF-ZDUSSCGKSA-N
MW292.33 g/mol
LogP2.44
Rot. Bonds4

About (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine

(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine (PubChem CID 164639320) has the molecular formula C15H18F2N4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine
PubChem CID164639320
Molecular FormulaC15H18F2N4
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine
SMILESFc1ccc(CCN2CCC[C@H](n3ccnn3)C2)cc1F
InChIInChI=1S/C15H18F2N4/c16-14-4-3-12(10-15(14)17)5-8-20-7-1-2-13(11-20)21-9-6-18-19-21/h3-4,6,9-10,13H,1-2,5,7-8,11H2/t13-/m0/s1
InChIKeyPFZRMCNCMUAPKF-ZDUSSCGKSA-N
XLogP2.44
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
N-cyclopentyl-1-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45234074
1-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]indazole
CID 90863362
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126822746
2-[2-(4-chlorophenyl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925920
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
4-[[3-(triazol-1-yl)azetidin-1-yl]methyl]pyridine
CID 121183800
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
1-(1-cyclobutylpyrrolidin-3-yl)triazole
CID 121183629

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine?
The IUPAC name of (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine (CID 164639320) is (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine.
What is the SMILES notation for (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine?
The canonical SMILES for (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine is Fc1ccc(CCN2CCC[C@H](n3ccnn3)C2)cc1F.
What is the InChIKey of (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine?
The InChIKey is PFZRMCNCMUAPKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18F2N4/c16-14-4-3-12(10-15(14)17)5-8-20-7-1-2-13(11-20)21-9-6-18-19-21/h3-4,6,9-10,13H,1-2,5,7-8,11H2/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine?
(3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine has a molecular weight of 292.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-difluorophenyl)ethyl]-3-(triazol-1-yl)piperidine is sourced from PubChem (CID 164639320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).