(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one

C20H12F5N5O2 — CID 167272859

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one
SMILESO=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H12F5N5O2/c21-12-3-9(10-6-28-29(7-10)20(23,24)25)4-13(22)16(12)17-18(31)19(32)30(17)11-1-2-14-15(5-11)27-8-26-14/h1-8,17-18,31H,(H,26,27)/t17-,18-/m0/s1
InChIKeyBVIRQXWHKMMHPJ-ROUUACIJSA-N
MW449.34 g/mol
LogP3.63
Rot. Bonds3

About (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one

(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one (PubChem CID 167272859) has the molecular formula C20H12F5N5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one
PubChem CID167272859
Molecular FormulaC20H12F5N5O2
Molecular Weight449.34 g/mol
Exact Mass449.09
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one
SMILESO=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H12F5N5O2/c21-12-3-9(10-6-28-29(7-10)20(23,24)25)4-13(22)16(12)17-18(31)19(32)30(17)11-1-2-14-15(5-11)27-8-26-14/h1-8,17-18,31H,(H,26,27)/t17-,18-/m0/s1
InChIKeyBVIRQXWHKMMHPJ-ROUUACIJSA-N
XLogP3.63
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one (CID 167272859) is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one is O=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one?
The InChIKey is BVIRQXWHKMMHPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H12F5N5O2/c21-12-3-9(10-6-28-29(7-10)20(23,24)25)4-13(22)16(12)17-18(31)19(32)30(17)11-1-2-14-15(5-11)27-8-26-14/h1-8,17-18,31H,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one has a molecular weight of 449.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-hydroxyazetidin-2-one is sourced from PubChem (CID 167272859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).