[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone

C37H40F2N4O3 — CID 166344742

IUPAC[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC(C4N(C(=O)C5CC5(C)c5ccc(F)c(F)c5)CC4(C)C)CC3)ccc21
InChIInChI=1S/C37H40F2N4O3/c1-36(2)21-43(35(45)27-19-37(27,3)26-10-11-28(38)29(39)18-26)33(36)23-13-15-41(16-14-23)34(44)24-9-12-31-30(17-24)40-22-42(31)20-25-7-5-6-8-32(25)46-4/h5-12,17-18,22-23,27,33H,13-16,19-21H2,1-4H3
InChIKeyIQJQJJVVFJLKQB-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.44
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone

[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone (PubChem CID 166344742) has the molecular formula C37H40F2N4O3 and a molecular weight of 626.75 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone
PubChem CID166344742
Molecular FormulaC37H40F2N4O3
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)N3CCC(C4N(C(=O)C5CC5(C)c5ccc(F)c(F)c5)CC4(C)C)CC3)ccc21
InChIInChI=1S/C37H40F2N4O3/c1-36(2)21-43(35(45)27-19-37(27,3)26-10-11-28(38)29(39)18-26)33(36)23-13-15-41(16-14-23)34(44)24-9-12-31-30(17-24)40-22-42(31)20-25-7-5-6-8-32(25)46-4/h5-12,17-18,22-23,27,33H,13-16,19-21H2,1-4H3
InChIKeyIQJQJJVVFJLKQB-UHFFFAOYSA-N
XLogP6.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone with MolForge

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Related Compounds

N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 167917392
[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]-(2-oxa-7-azaspiro[3.4]octan-7-yl)methanone
CID 136554130
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-[3-(oxan-4-yl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176500900
[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate
CID 155968389
(4-fluorophenyl)-[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 84594202
3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid
CID 120551630
1-(2-ethylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzimidazol-1-yl]ethyl]urea
CID 20974914
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 125162163
[4-(ethylamino)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81283284

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone (CID 166344742) is [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone is COc1ccccc1Cn1cnc2cc(C(=O)N3CCC(C4N(C(=O)C5CC5(C)c5ccc(F)c(F)c5)CC4(C)C)CC3)ccc21.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone?
The InChIKey is IQJQJJVVFJLKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N4O3/c1-36(2)21-43(35(45)27-19-37(27,3)26-10-11-28(38)29(39)18-26)33(36)23-13-15-41(16-14-23)34(44)24-9-12-31-30(17-24)40-22-42(31)20-25-7-5-6-8-32(25)46-4/h5-12,17-18,22-23,27,33H,13-16,19-21H2,1-4H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone?
[2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone has a molecular weight of 626.75 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-methylcyclopropyl]-[2-[1-[1-[(2-methoxyphenyl)methyl]benzimidazole-5-carbonyl]piperidin-4-yl]-3,3-dimethylazetidin-1-yl]methanone is sourced from PubChem (CID 166344742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).