[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

C20H26F3N5O2 — CID 170636272

IUPAC[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
SMILESCC(C)(Oc1ccc(C2CN(C(=O)N3CCC(C4=NCNN4)C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-19(2,20(21,22)23)30-16-5-3-13(4-6-16)15-10-28(11-15)18(29)27-8-7-14(9-27)17-24-12-25-26-17/h3-6,14-15,25H,7-12H2,1-2H3,(H,24,26)
InChIKeyFNLJKOIIOBQFOR-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.71
Rot. Bonds4

About [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone

[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (PubChem CID 170636272) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
PubChem CID170636272
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
SMILESCC(C)(Oc1ccc(C2CN(C(=O)N3CCC(C4=NCNN4)C3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H26F3N5O2/c1-19(2,20(21,22)23)30-16-5-3-13(4-6-16)15-10-28(11-15)18(29)27-8-7-14(9-27)17-24-12-25-26-17/h3-6,14-15,25H,7-12H2,1-2H3,(H,24,26)
InChIKeyFNLJKOIIOBQFOR-UHFFFAOYSA-N
XLogP2.71
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone with MolForge

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Related Compounds

3-(3H-pyrazol-4-yl)-1-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]propan-1-one
CID 165091773
[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 175975479
(4aR,8aS)-6-[3-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757172
(3-hydroxypyrrolidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241354
[3-(4-tert-butylphenyl)azetidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 170636393
(4-hydroxypiperidin-1-yl)-[3-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241331
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167
1-[3-(3-tert-butyl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241388
(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate
CID 175763363
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975470
(4-aminopiperidin-1-yl)-[3-(3-propan-2-yl-1H-pyrazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 141241587

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The IUPAC name of [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone (CID 170636272) is [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The canonical SMILES for [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is CC(C)(Oc1ccc(C2CN(C(=O)N3CCC(C4=NCNN4)C3)C2)cc1)C(F)(F)F.
What is the InChIKey of [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
The InChIKey is FNLJKOIIOBQFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-19(2,20(21,22)23)30-16-5-3-13(4-6-16)15-10-28(11-15)18(29)27-8-7-14(9-27)17-24-12-25-26-17/h3-6,14-15,25H,7-12H2,1-2H3,(H,24,26).
What are the key properties of [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone?
[3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone has a molecular weight of 425.46 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 170636272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).