(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

C24H24FN5O3 — CID 177382248

IUPAC(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIInChI=1S/C24H24FN5O3/c1-33-20-8-4-17(5-9-20)22-21(16-2-6-18(25)7-3-16)23(31)30(22)19-10-12-28(13-11-19)24(32)29-15-26-14-27-29/h2-9,14-15,19,21-22H,10-13H2,1H3/t21-,22-/m1/s1
InChIKeyXXOSFVMTNQPDNP-FGZHOGPDSA-N
MW449.49 g/mol
LogP3.23
Rot. Bonds4

About (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one

(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (PubChem CID 177382248) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
PubChem CID177382248
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIInChI=1S/C24H24FN5O3/c1-33-20-8-4-17(5-9-20)22-21(16-2-6-18(25)7-3-16)23(31)30(22)19-10-12-28(13-11-19)24(32)29-15-26-14-27-29/h2-9,14-15,19,21-22H,10-13H2,1H3/t21-,22-/m1/s1
InChIKeyXXOSFVMTNQPDNP-FGZHOGPDSA-N
XLogP3.23
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one (CID 177382248) is (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
The InChIKey is XXOSFVMTNQPDNP-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-33-20-8-4-17(5-9-20)22-21(16-2-6-18(25)7-3-16)23(31)30(22)19-10-12-28(13-11-19)24(32)29-15-26-14-27-29/h2-9,14-15,19,21-22H,10-13H2,1H3/t21-,22-/m1/s1.
What are the key properties of (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one?
(3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one has a molecular weight of 449.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one is sourced from PubChem (CID 177382248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).