1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole

C24H30FN3O — CID 173089084

IUPAC1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole
SMILESCO[C@@H]1CN(CC2CC3C=CC=CC3C2)CC[C@H]1n1c(C)nc2cc(F)ccc21
InChIInChI=1S/C24H30FN3O/c1-16-26-21-13-20(25)7-8-22(21)28(16)23-9-10-27(15-24(23)29-2)14-17-11-18-5-3-4-6-19(18)12-17/h3-8,13,17-19,23-24H,9-12,14-15H2,1-2H3/t17?,18?,19?,23-,24-/m1/s1
InChIKeyAAASRFDGCKAZGH-ZNYLATHESA-N
MW395.52 g/mol
LogP4.51
Rot. Bonds4

About 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole

1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole (PubChem CID 173089084) has the molecular formula C24H30FN3O and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole
PubChem CID173089084
Molecular FormulaC24H30FN3O
Molecular Weight395.52 g/mol
Exact Mass395.24
IUPAC Name1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole
SMILESCO[C@@H]1CN(CC2CC3C=CC=CC3C2)CC[C@H]1n1c(C)nc2cc(F)ccc21
InChIInChI=1S/C24H30FN3O/c1-16-26-21-13-20(25)7-8-22(21)28(16)23-9-10-27(15-24(23)29-2)14-17-11-18-5-3-4-6-19(18)12-17/h3-8,13,17-19,23-24H,9-12,14-15H2,1-2H3/t17?,18?,19?,23-,24-/m1/s1
InChIKeyAAASRFDGCKAZGH-ZNYLATHESA-N
XLogP4.51
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3S,4R)-1-[[(2R)-5-fluoro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848207
1-cyclobutyl-5-fluoro-2-methylbenzimidazole
CID 139518340
2-[1-[(3R,4R)-1-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]methyl]-3-methoxypiperidin-4-yl]-5-methylbenzimidazol-2-yl]propan-2-ol
CID 68848039
1-[(3R,4R)-1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-methyl-2-propan-2-ylbenzimidazole
CID 68849525
(2S)-2-[[(3R,4R)-4-[2-(1-hydroxypropyl)-5-methylbenzimidazol-1-yl]-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 69259711
N-[(2R)-2-[[4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanamide
CID 68884131
2-ethoxy-5-fluoro-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazole
CID 59360903
N-[2-[[(3R,4R)-4-(2-cyclopropyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-2-methylpropanamide
CID 68849648
[4-(2,5-dimethylbenzimidazol-1-yl)-1-[[(2S)-5-(2-methylpropanoylamino)-2,3-dihydro-1H-inden-2-yl]methyl]piperidin-3-yl] methanesulfonate
CID 140512456
(2S)-2-[[(3R,4R)-3-methoxy-4-(5-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 68507132
tert-butyl N-[2-[[4-(2,5-dimethylbenzimidazol-1-yl)-3-(hydroxymethyl)piperidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]carbamate
CID 68509056
2-[[(3R)-4-(2-ethyl-5-methylbenzimidazol-1-yl)-3-methoxypiperidin-1-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 173116998

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
The IUPAC name of 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole (CID 173089084) is 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole.
What is the SMILES notation for 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
The canonical SMILES for 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole is CO[C@@H]1CN(CC2CC3C=CC=CC3C2)CC[C@H]1n1c(C)nc2cc(F)ccc21.
What is the InChIKey of 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
The InChIKey is AAASRFDGCKAZGH-ZNYLATHESA-N. The full InChI is InChI=1S/C24H30FN3O/c1-16-26-21-13-20(25)7-8-22(21)28(16)23-9-10-27(15-24(23)29-2)14-17-11-18-5-3-4-6-19(18)12-17/h3-8,13,17-19,23-24H,9-12,14-15H2,1-2H3/t17?,18?,19?,23-,24-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole has a molecular weight of 395.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(2,3,3a,7a-tetrahydro-1H-inden-2-ylmethyl)-3-methoxypiperidin-4-yl]-5-fluoro-2-methylbenzimidazole is sourced from PubChem (CID 173089084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).