[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

C21H21FN4O2 — CID 96577246

IUPAC[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cncn1)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-7-9-18(10-8-17)28-13-16-4-3-11-25(12-16)21(27)19-5-1-2-6-20(19)26-15-23-14-24-26/h1-2,5-10,14-16H,3-4,11-13H2/t16-/m0/s1
InChIKeyOKLXBZGWAJMRAW-INIZCTEOSA-N
MW380.42 g/mol
LogP3.34
Rot. Bonds5

About [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone

[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 96577246) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID96577246
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccccc1-n1cncn1)N1CCC[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-7-9-18(10-8-17)28-13-16-4-3-11-25(12-16)21(27)19-5-1-2-6-20(19)26-15-23-14-24-26/h1-2,5-10,14-16H,3-4,11-13H2/t16-/m0/s1
InChIKeyOKLXBZGWAJMRAW-INIZCTEOSA-N
XLogP3.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

1,3-benzothiazol-7-yl-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 156586008
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97278039
(1-ethylpyrazol-3-yl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70744049
(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 67405945
(6-amino-3-pyridinyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 70772604
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone (CID 96577246) is [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccccc1-n1cncn1)N1CCC[C@H](COc2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is OKLXBZGWAJMRAW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-7-9-18(10-8-17)28-13-16-4-3-11-25(12-16)21(27)19-5-1-2-6-20(19)26-15-23-14-24-26/h1-2,5-10,14-16H,3-4,11-13H2/t16-/m0/s1.
What are the key properties of [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone?
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 96577246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).