azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone

C23H22F3N3O2 — CID 15603980

IUPACazetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
SMILESCc1nc2c3c(c(C(=O)N4CCC4)cc2n1C)CC[C@@H](c1ccccc1C(F)(F)F)O3
InChIInChI=1S/C23H22F3N3O2/c1-13-27-20-18(28(13)2)12-16(22(30)29-10-5-11-29)14-8-9-19(31-21(14)20)15-6-3-4-7-17(15)23(24,25)26/h3-4,6-7,12,19H,5,8-11H2,1-2H3/t19-/m0/s1
InChIKeyOOYAEEKWMDXAKN-IBGZPJMESA-N
MW429.44 g/mol
LogP4.81
Rot. Bonds2

About azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone

azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone (PubChem CID 15603980) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
PubChem CID15603980
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nameazetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone
SMILESCc1nc2c3c(c(C(=O)N4CCC4)cc2n1C)CC[C@@H](c1ccccc1C(F)(F)F)O3
InChIInChI=1S/C23H22F3N3O2/c1-13-27-20-18(28(13)2)12-16(22(30)29-10-5-11-29)14-8-9-19(31-21(14)20)15-6-3-4-7-17(15)23(24,25)26/h3-4,6-7,12,19H,5,8-11H2,1-2H3/t19-/m0/s1
InChIKeyOOYAEEKWMDXAKN-IBGZPJMESA-N
XLogP4.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8S)-N,2,3-trimethyl-8-(2-propan-2-ylphenyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603116
3-methyl-8-phenyl-2-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylic acid
CID 91324906
ethyl 2,3-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxylate
CID 69135072
azetidin-1-yl-[8-methoxy-2,3-dimethyl-8-(2-methylphenyl)-6,7-dihydropyrano[2,3-e]benzimidazol-5-yl]methanone
CID 69316914
(8S)-N-cyclopropyl-2,3-dimethyl-8-thiophen-3-yl-7,8-dihydro-6H-pyrano[2,3-e]benzimidazole-5-carboxamide
CID 15603536
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
(1-methyl-5-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613794
(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157111803
(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
3-methyl-5-[2-[2-(trifluoromethyl)phenyl]morpholine-4-carbonyl]-1H-pyridin-4-one
CID 136522206
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone (CID 15603980) is azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone is Cc1nc2c3c(c(C(=O)N4CCC4)cc2n1C)CC[C@@H](c1ccccc1C(F)(F)F)O3.
What is the InChIKey of azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone?
The InChIKey is OOYAEEKWMDXAKN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-13-27-20-18(28(13)2)12-16(22(30)29-10-5-11-29)14-8-9-19(31-21(14)20)15-6-3-4-7-17(15)23(24,25)26/h3-4,6-7,12,19H,5,8-11H2,1-2H3/t19-/m0/s1.
What are the key properties of azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone?
azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone has a molecular weight of 429.44 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(8S)-2,3-dimethyl-8-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[2,3-e]benzimidazol-5-yl]methanone is sourced from PubChem (CID 15603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).