azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone

C26H40FN5O3 — CID 163540807

IUPACazetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone
SMILESCOCCCCn1c(C(O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCC3)C2)nc2cc(F)ccc21
InChIInChI=1S/C26H40FN5O3/c1-18(2)17-32(21-13-19(15-28-16-21)25(33)30-9-6-10-30)26(34)24-29-22-14-20(27)7-8-23(22)31(24)11-4-5-12-35-3/h7-8,14,18-19,21,26,28,34H,4-6,9-13,15-17H2,1-3H3/t19?,21-,26?/m0/s1
InChIKeyFAXWAFLKTNLPQW-AHRWMNNESA-N
MW489.64 g/mol
LogP2.76
Rot. Bonds11

About azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone

azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone (PubChem CID 163540807) has the molecular formula C26H40FN5O3 and a molecular weight of 489.64 g/mol. Its IUPAC name is azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone
PubChem CID163540807
Molecular FormulaC26H40FN5O3
Molecular Weight489.64 g/mol
Exact Mass489.31
IUPAC Nameazetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone
SMILESCOCCCCn1c(C(O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCC3)C2)nc2cc(F)ccc21
InChIInChI=1S/C26H40FN5O3/c1-18(2)17-32(21-13-19(15-28-16-21)25(33)30-9-6-10-30)26(34)24-29-22-14-20(27)7-8-23(22)31(24)11-4-5-12-35-3/h7-8,14,18-19,21,26,28,34H,4-6,9-13,15-17H2,1-3H3/t19?,21-,26?/m0/s1
InChIKeyFAXWAFLKTNLPQW-AHRWMNNESA-N
XLogP2.76
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane
CID 143914359
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
CID 169428466
1-[(3R,5S)-5-[[hydroxy-[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-(2-methylpropyl)amino]piperidin-3-yl]-3-(oxan-4-yl)propan-1-one
CID 146764243
N-[(3S,5R)-5-(4,4-difluoropiperidine-1-carbonyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321031
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589
N-[(3S,5R)-5-carbamoylpiperidin-3-yl]-6-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321154
5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355537
7-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355582
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[5-fluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 58355111
tert-butyl (3R,5S)-3-(azetidine-1-carbonyl)-5-[[5,6-difluoro-1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
CID 58355470
[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134570216
1-(3-methoxypropyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67320918

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone?
The IUPAC name of azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone (CID 163540807) is azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone is COCCCCn1c(C(O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCC3)C2)nc2cc(F)ccc21.
What is the InChIKey of azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone?
The InChIKey is FAXWAFLKTNLPQW-AHRWMNNESA-N. The full InChI is InChI=1S/C26H40FN5O3/c1-18(2)17-32(21-13-19(15-28-16-21)25(33)30-9-6-10-30)26(34)24-29-22-14-20(27)7-8-23(22)31(24)11-4-5-12-35-3/h7-8,14,18-19,21,26,28,34H,4-6,9-13,15-17H2,1-3H3/t19?,21-,26?/m0/s1.
What are the key properties of azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone?
azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone has a molecular weight of 489.64 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(5S)-5-[[[5-fluoro-1-(4-methoxybutyl)benzimidazol-2-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]methanone is sourced from PubChem (CID 163540807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).