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

C22H13F8N5O — CID 167271400

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one
SMILESO=C1[C@H](CC(F)(F)F)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H13F8N5O/c23-14-3-10(11-7-33-34(8-11)22(28,29)30)4-15(24)18(14)19-13(6-21(25,26)27)20(36)35(19)12-1-2-16-17(5-12)32-9-31-16/h1-5,7-9,13,19H,6H2,(H,31,32)/t13-,19-/m1/s1
InChIKeyPXGBSABZESWWHF-BFUOFWGJSA-N
MW515.36 g/mol
LogP5.84
Rot. Bonds4

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

(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one (PubChem CID 167271400) has the molecular formula C22H13F8N5O and a molecular weight of 515.36 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one
PubChem CID167271400
Molecular FormulaC22H13F8N5O
Molecular Weight515.36 g/mol
Exact Mass515.10
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one
SMILESO=C1[C@H](CC(F)(F)F)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H13F8N5O/c23-14-3-10(11-7-33-34(8-11)22(28,29)30)4-15(24)18(14)19-13(6-21(25,26)27)20(36)35(19)12-1-2-16-17(5-12)32-9-31-16/h1-5,7-9,13,19H,6H2,(H,31,32)/t13-,19-/m1/s1
InChIKeyPXGBSABZESWWHF-BFUOFWGJSA-N
XLogP5.84
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one (CID 167271400) is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one is O=C1[C@H](CC(F)(F)F)[C@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one?
The InChIKey is PXGBSABZESWWHF-BFUOFWGJSA-N. The full InChI is InChI=1S/C22H13F8N5O/c23-14-3-10(11-7-33-34(8-11)22(28,29)30)4-15(24)18(14)19-13(6-21(25,26)27)20(36)35(19)12-1-2-16-17(5-12)32-9-31-16/h1-5,7-9,13,19H,6H2,(H,31,32)/t13-,19-/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one has a molecular weight of 515.36 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one is sourced from PubChem (CID 167271400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).