[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone

C23H25ClFN5O2 — CID 130329748

IUPAC[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
SMILESCCCC1[C@@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1ccnn1
InChIInChI=1S/C23H25ClFN5O2/c1-2-4-20-16(15-32-22-9-7-18(25)14-26-22)5-3-11-29(20)23(31)19-13-17(24)6-8-21(19)30-12-10-27-28-30/h6-10,12-14,16,20H,2-5,11,15H2,1H3/t16-,20?/m1/s1
InChIKeyBTNZQMMWCFRRFR-QRIPLOBPSA-N
MW457.94 g/mol
LogP4.55
Rot. Bonds7

About [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone

[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone (PubChem CID 130329748) has the molecular formula C23H25ClFN5O2 and a molecular weight of 457.94 g/mol. Its IUPAC name is [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
PubChem CID130329748
Molecular FormulaC23H25ClFN5O2
Molecular Weight457.94 g/mol
Exact Mass457.17
IUPAC Name[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
SMILESCCCC1[C@@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1ccnn1
InChIInChI=1S/C23H25ClFN5O2/c1-2-4-20-16(15-32-22-9-7-18(25)14-26-22)5-3-11-29(20)23(31)19-13-17(24)6-8-21(19)30-12-10-27-28-30/h6-10,12-14,16,20H,2-5,11,15H2,1H3/t16-,20?/m1/s1
InChIKeyBTNZQMMWCFRRFR-QRIPLOBPSA-N
XLogP4.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2-ethyl-3-[(5-fluoro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 130329590
[5-chloro-2-(triazol-1-yl)phenyl]-[1-[(5-fluoro-2-pyridinyl)oxymethyl]-3-(2-iodoethyl)-4-methanimidoyl-2-azabicyclo[2.2.0]hexan-2-yl]methanone
CID 138737968
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125173
[5-methyl-2-(triazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147785003
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 144913712
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 134267096
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320271
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 123536705
cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 167795181
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone (CID 130329748) is [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone is CCCC1[C@@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1ccnn1.
What is the InChIKey of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?
The InChIKey is BTNZQMMWCFRRFR-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-2-4-20-16(15-32-22-9-7-18(25)14-26-22)5-3-11-29(20)23(31)19-13-17(24)6-8-21(19)30-12-10-27-28-30/h6-10,12-14,16,20H,2-5,11,15H2,1H3/t16-,20?/m1/s1.
What are the key properties of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?
[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone has a molecular weight of 457.94 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 130329748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).