[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

C22H21FN4O2 — CID 91629957

IUPAC[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(n2cc(COc3ccccc3)nn2)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN4O2/c23-17-8-6-16(7-9-17)22(10-11-22)21(28)26-13-19(14-26)27-12-18(24-25-27)15-29-20-4-2-1-3-5-20/h1-9,12,19H,10-11,13-15H2
InChIKeyLDKOLVQMQPORAA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.11
Rot. Bonds6

About [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone

[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 91629957) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
PubChem CID91629957
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESO=C(N1CC(n2cc(COc3ccccc3)nn2)C1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN4O2/c23-17-8-6-16(7-9-17)22(10-11-22)21(28)26-13-19(14-26)27-12-18(24-25-27)15-29-20-4-2-1-3-5-20/h1-9,12,19H,10-11,13-15H2
InChIKeyLDKOLVQMQPORAA-UHFFFAOYSA-N
XLogP3.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone (CID 91629957) is [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is O=C(N1CC(n2cc(COc3ccccc3)nn2)C1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is LDKOLVQMQPORAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-8-6-16(7-9-17)22(10-11-22)21(28)26-13-19(14-26)27-12-18(24-25-27)15-29-20-4-2-1-3-5-20/h1-9,12,19H,10-11,13-15H2.
What are the key properties of [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone?
[1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 392.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)cyclopropyl]-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 91629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).