(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one

C22H16F2N4O2 — CID 1487248

IUPAC(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one
SMILESC[C@]1(c2ccc3noc(-c4ccc(F)cc4)c3c2)NC(=O)N(c2cccc(F)c2)N1
InChIInChI=1S/C22H16F2N4O2/c1-22(25-21(29)28(27-22)17-4-2-3-16(24)12-17)14-7-10-19-18(11-14)20(30-26-19)13-5-8-15(23)9-6-13/h2-12,27H,1H3,(H,25,29)/t22-/m0/s1
InChIKeyUARXESVDUXJQAY-QFIPXVFZSA-N
MW406.39 g/mol
LogP4.68
Rot. Bonds3

About (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one

(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 1487248) has the molecular formula C22H16F2N4O2 and a molecular weight of 406.39 g/mol. Its IUPAC name is (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one
PubChem CID1487248
Molecular FormulaC22H16F2N4O2
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one
SMILESC[C@]1(c2ccc3noc(-c4ccc(F)cc4)c3c2)NC(=O)N(c2cccc(F)c2)N1
InChIInChI=1S/C22H16F2N4O2/c1-22(25-21(29)28(27-22)17-4-2-3-16(24)12-17)14-7-10-19-18(11-14)20(30-26-19)13-5-8-15(23)9-6-13/h2-12,27H,1H3,(H,25,29)/t22-/m0/s1
InChIKeyUARXESVDUXJQAY-QFIPXVFZSA-N
XLogP4.68
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123281341
3-(3-fluorophenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
CID 73053004
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
5-(2-methyl-1,3-oxathiolan-2-yl)-3-phenyl-2,1-benzoxazole
CID 18874757
3-(4-fluorophenyl)-N-methylsulfonyl-2,1-benzoxazole-5-carboxamide
CID 146154705
3,5-diphenyl-2,1-benzoxazole
CID 15446367
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 73053002
5-[2-(4-chlorophenyl)pyrazol-3-yl]-3-(4-fluorophenyl)-2,1-benzoxazole
CID 73053293
5-methyl-2-phenyl-4-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]pyrazol-3-one
CID 4709583
3-(dimethylamino)-1-[3-(3-fluorophenyl)-2,1-benzoxazol-5-yl]prop-2-en-1-one
CID 1491612
5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 123624046

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one (CID 1487248) is (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one is C[C@]1(c2ccc3noc(-c4ccc(F)cc4)c3c2)NC(=O)N(c2cccc(F)c2)N1.
What is the InChIKey of (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is UARXESVDUXJQAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16F2N4O2/c1-22(25-21(29)28(27-22)17-4-2-3-16(24)12-17)14-7-10-19-18(11-14)20(30-26-19)13-5-8-15(23)9-6-13/h2-12,27H,1H3,(H,25,29)/t22-/m0/s1.
What are the key properties of (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one?
(5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 406.39 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 1487248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).