(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one

C22H15F5N6O — CID 167271572

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one
SMILESO=C1[C@H](C2CC2)[C@H](c2c(F)cc(-n3ncc(C(F)(F)F)n3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H15F5N6O/c23-13-5-12(33-30-8-17(31-33)22(25,26)27)6-14(24)19(13)20-18(10-1-2-10)21(34)32(20)11-3-4-15-16(7-11)29-9-28-15/h3-10,18,20H,1-2H2,(H,28,29)/t18-,20-/m1/s1
InChIKeyPYWCYQVMOFHXKE-UYAOXDASSA-N
MW474.39 g/mol
LogP4.55
Rot. Bonds4

About (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one

(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one (PubChem CID 167271572) has the molecular formula C22H15F5N6O and a molecular weight of 474.39 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one
PubChem CID167271572
Molecular FormulaC22H15F5N6O
Molecular Weight474.39 g/mol
Exact Mass474.12
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one
SMILESO=C1[C@H](C2CC2)[C@H](c2c(F)cc(-n3ncc(C(F)(F)F)n3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H15F5N6O/c23-13-5-12(33-30-8-17(31-33)22(25,26)27)6-14(24)19(13)20-18(10-1-2-10)21(34)32(20)11-3-4-15-16(7-11)29-9-28-15/h3-10,18,20H,1-2H2,(H,28,29)/t18-,20-/m1/s1
InChIKeyPYWCYQVMOFHXKE-UYAOXDASSA-N
XLogP4.55
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one (CID 167271572) is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one is O=C1[C@H](C2CC2)[C@H](c2c(F)cc(-n3ncc(C(F)(F)F)n3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one?
The InChIKey is PYWCYQVMOFHXKE-UYAOXDASSA-N. The full InChI is InChI=1S/C22H15F5N6O/c23-13-5-12(33-30-8-17(31-33)22(25,26)27)6-14(24)19(13)20-18(10-1-2-10)21(34)32(20)11-3-4-15-16(7-11)29-9-28-15/h3-10,18,20H,1-2H2,(H,28,29)/t18-,20-/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one has a molecular weight of 474.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one is sourced from PubChem (CID 167271572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).