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

C21H14F5N5O — CID 167272190

IUPAC(3R)-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)C1c1c(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?/m1/s1
InChIKeyCLVLNAJEFPAHRX-VTZGEWFSSA-N
MW447.37 g/mol
LogP4.77
Rot. Bonds3

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

(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one (PubChem CID 167272190) has the molecular formula C21H14F5N5O and a molecular weight of 447.37 g/mol. Its IUPAC name is (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
PubChem CID167272190
Molecular FormulaC21H14F5N5O
Molecular Weight447.37 g/mol
Exact Mass447.11
IUPAC Name(3R)-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)C1c1c(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?/m1/s1
InChIKeyCLVLNAJEFPAHRX-VTZGEWFSSA-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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Related Compounds

(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one
CID 167272842
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
CID 167271539
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
CID 170400617
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
CID 167271312
1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
CID 167272330
1-(4-ethyl-3-fluorophenyl)-4-(trifluoromethyl)pyrazole
CID 130252820
(4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one
CID 170403461
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenol
CID 174706601

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The IUPAC name of (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one (CID 167272190) is (3R)-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 (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The canonical SMILES for (3R)-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)C1c1c(F)cc(-n2cc(C(F)(F)F)cn2)cc1F.
What is the InChIKey of (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
The InChIKey is CLVLNAJEFPAHRX-VTZGEWFSSA-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?/m1/s1.
What are the key properties of (3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one?
(3R)-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 (3R)-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 167272190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).