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

C16H21FN4 — CID 99935057

IUPAC(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine
SMILESCCn1ncnc1CN1CCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN4/c1-2-21-16(18-12-19-21)11-20-9-4-3-8-15(20)13-6-5-7-14(17)10-13/h5-7,10,12,15H,2-4,8-9,11H2,1H3/t15-/m0/s1
InChIKeyWCCTURQBCPBQKF-HNNXBMFYSA-N
MW288.37 g/mol
LogP3.16
Rot. Bonds4

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

(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine (PubChem CID 99935057) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine.

Molecular Properties

Compound Name(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine
PubChem CID99935057
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine
SMILESCCn1ncnc1CN1CCCC[C@H]1c1cccc(F)c1
InChIInChI=1S/C16H21FN4/c1-2-21-16(18-12-19-21)11-20-9-4-3-8-15(20)13-6-5-7-14(17)10-13/h5-7,10,12,15H,2-4,8-9,11H2,1H3/t15-/m0/s1
InChIKeyWCCTURQBCPBQKF-HNNXBMFYSA-N
XLogP3.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124754983
(2R)-1-[(2-ethylpyrimidin-4-yl)methyl]-2-(3-fluorophenyl)azepane
CID 99930686
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 56901808
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 56914593
3-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]pyridin-2-amine
CID 99928446
(2R)-2-(3-fluorophenyl)-1-(furan-2-ylmethyl)piperidine
CID 95885782
1-(2-ethoxyethyl)-2-(3-fluorophenyl)piperidine
CID 56889121
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
N-[4-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]phenyl]acetamide
CID 99957918
2-[3-[[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 95895040
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79541812

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine?
The IUPAC name of (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine (CID 99935057) is (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine.
What is the SMILES notation for (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine?
The canonical SMILES for (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine is CCn1ncnc1CN1CCCC[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine?
The InChIKey is WCCTURQBCPBQKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-2-21-16(18-12-19-21)11-20-9-4-3-8-15(20)13-6-5-7-14(17)10-13/h5-7,10,12,15H,2-4,8-9,11H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine?
(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine has a molecular weight of 288.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)piperidine is sourced from PubChem (CID 99935057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).