(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one

C23H20F3N6O+ — CID 176756503

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one
SMILESCc1nc([N+]2=CC(C(F)(F)F)N=C2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H20F3N6O/c1-12-15(5-7-19(30-12)31-9-18(29-11-31)23(24,25)26)21-20(13-2-3-13)22(33)32(21)14-4-6-16-17(8-14)28-10-27-16/h4-11,13,18,20-21H,2-3H2,1H3,(H,27,28)/q+1/t18?,20-,21+/m0/s1
InChIKeyZFIOYYXVNTWXHK-QYAPWVIVSA-N
MW453.45 g/mol
LogP4.07
Rot. Bonds4

About (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one

(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one (PubChem CID 176756503) has the molecular formula C23H20F3N6O+ and a molecular weight of 453.45 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one
PubChem CID176756503
Molecular FormulaC23H20F3N6O+
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one
SMILESCc1nc([N+]2=CC(C(F)(F)F)N=C2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H20F3N6O/c1-12-15(5-7-19(30-12)31-9-18(29-11-31)23(24,25)26)21-20(13-2-3-13)22(33)32(21)14-4-6-16-17(8-14)28-10-27-16/h4-11,13,18,20-21H,2-3H2,1H3,(H,27,28)/q+1/t18?,20-,21+/m0/s1
InChIKeyZFIOYYXVNTWXHK-QYAPWVIVSA-N
XLogP4.07
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
CID 167272330
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one
CID 167271578
(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
(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
2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
CID 131635508
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167272190
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-4-cyclohexylimino-5-(2,3-difluorophenyl)pyrrolidin-2-one
CID 123353333
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
CID 167271539

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one (CID 176756503) is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one is Cc1nc([N+]2=CC(C(F)(F)F)N=C2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one?
The InChIKey is ZFIOYYXVNTWXHK-QYAPWVIVSA-N. The full InChI is InChI=1S/C23H20F3N6O/c1-12-15(5-7-19(30-12)31-9-18(29-11-31)23(24,25)26)21-20(13-2-3-13)22(33)32(21)14-4-6-16-17(8-14)28-10-27-16/h4-11,13,18,20-21H,2-3H2,1H3,(H,27,28)/q+1/t18?,20-,21+/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one has a molecular weight of 453.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one is sourced from PubChem (CID 176756503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).