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

C21H14F5N5O — CID 167271579

IUPAC(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-n2cc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C21H14F5N5O/c1-10-19(31(20(10)32)12-2-3-16-17(6-12)28-9-27-16)18-14(22)4-13(5-15(18)23)30-8-11(7-29-30)21(24,25)26/h2-10,19H,1H3,(H,27,28)/t10-,19+/m0/s1
InChIKeyCLVLNAJEFPAHRX-APBUJDDRSA-N
MW447.37 g/mol
LogP4.77
Rot. Bonds3

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

(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one (PubChem CID 167271579) has the molecular formula C21H14F5N5O and a molecular weight of 447.37 g/mol. Its IUPAC name is (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
PubChem CID167271579
Molecular FormulaC21H14F5N5O
Molecular Weight447.37 g/mol
Exact Mass447.11
IUPAC Name(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-n2cc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C21H14F5N5O/c1-10-19(31(20(10)32)12-2-3-16-17(6-12)28-9-27-16)18-14(22)4-13(5-15(18)23)30-8-11(7-29-30)21(24,25)26/h2-10,19H,1H3,(H,27,28)/t10-,19+/m0/s1
InChIKeyCLVLNAJEFPAHRX-APBUJDDRSA-N
XLogP4.77
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The IUPAC name of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one (CID 167271579) is (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one is C[C@@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-n2cc(C(F)(F)F)cn2)cc1F.
What is the InChIKey of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The InChIKey is CLVLNAJEFPAHRX-APBUJDDRSA-N. The full InChI is InChI=1S/C21H14F5N5O/c1-10-19(31(20(10)32)12-2-3-16-17(6-12)28-9-27-16)18-14(22)4-13(5-15(18)23)30-8-11(7-29-30)21(24,25)26/h2-10,19H,1H3,(H,27,28)/t10-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one has a molecular weight of 447.37 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one is sourced from PubChem (CID 167271579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).