[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H23ClFN5O2 — CID 170636437

IUPAC[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(COc2ccc(F)cc2Cl)CC1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C19H23ClFN5O2/c20-16-9-15(21)1-2-18(16)28-12-13-3-6-25(7-4-13)19(27)26-8-5-14(11-26)17-10-22-24-23-17/h1-2,9-10,13-14H,3-8,11-12H2,(H,22,23,24)
InChIKeyUOXQOKSOVJIYTG-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.30
Rot. Bonds4

About [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636437) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636437
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Name[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(COc2ccc(F)cc2Cl)CC1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C19H23ClFN5O2/c20-16-9-15(21)1-2-18(16)28-12-13-3-6-25(7-4-13)19(27)26-8-5-14(11-26)17-10-22-24-23-17/h1-2,9-10,13-14H,3-8,11-12H2,(H,22,23,24)
InChIKeyUOXQOKSOVJIYTG-UHFFFAOYSA-N
XLogP3.30
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-2-fluorophenoxy)methyl]piperidin-1-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636346
[3-[5-(2-chlorophenoxy)pyrazin-2-yl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975053
(4aR,8aS)-6-[4-[(2,4-difluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 160752782
[6-(2-chloro-4-fluorophenoxy)-2-azaspiro[3.3]heptan-2-yl]-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636430
(4aR,8aS)-6-[4-[(4-chloro-2-fluorophenoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155141973
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975470
3-[1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 136518795
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
[5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3R)-3-(methoxymethyl)piperidin-1-yl]methanone
CID 26315353

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 170636437) is [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(COc2ccc(F)cc2Cl)CC1)N1CCC(c2cn[nH]n2)C1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UOXQOKSOVJIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c20-16-9-15(21)1-2-18(16)28-12-13-3-6-25(7-4-13)19(27)26-8-5-14(11-26)17-10-22-24-23-17/h1-2,9-10,13-14H,3-8,11-12H2,(H,22,23,24).
What are the key properties of [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 407.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).