(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone

C26H21F3N4O2 — CID 86269947

IUPAC(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1
InChIInChI=1S/C26H21F3N4O2/c1-16-11-12-18(17-7-3-2-4-8-17)20(15-16)25(34)33-14-13-21(33)24-30-23(31-32-24)19-9-5-6-10-22(19)35-26(27,28)29/h2-12,15,21H,13-14H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyCPFLJHAIJBNXIU-NRFANRHFSA-N
MW478.47 g/mol
LogP5.93
Rot. Bonds5

About (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone

(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone (PubChem CID 86269947) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
PubChem CID86269947
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone
SMILESCc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1
InChIInChI=1S/C26H21F3N4O2/c1-16-11-12-18(17-7-3-2-4-8-17)20(15-16)25(34)33-14-13-21(33)24-30-23(31-32-24)19-9-5-6-10-22(19)35-26(27,28)29/h2-12,15,21H,13-14H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyCPFLJHAIJBNXIU-NRFANRHFSA-N
XLogP5.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?
The IUPAC name of (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone (CID 86269947) is (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone is Cc1ccc(-c2ccccc2)c(C(=O)N2CC[C@H]2c2nc(-c3ccccc3OC(F)(F)F)n[nH]2)c1.
What is the InChIKey of (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?
The InChIKey is CPFLJHAIJBNXIU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-16-11-12-18(17-7-3-2-4-8-17)20(15-16)25(34)33-14-13-21(33)24-30-23(31-32-24)19-9-5-6-10-22(19)35-26(27,28)29/h2-12,15,21H,13-14H2,1H3,(H,30,31,32)/t21-/m0/s1.
What are the key properties of (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone?
(5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone has a molecular weight of 478.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylphenyl)-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 86269947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).