4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

C34H38FN5O3 — CID 66791591

IUPAC4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H38FN5O3/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2/h3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42)/t23-,25-/m1/s1
InChIKeyKJLXOVJSKZLRAJ-ILBGXUMGSA-N
MW583.71 g/mol
LogP5.82
Rot. Bonds10

About 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one

4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (PubChem CID 66791591) has the molecular formula C34H38FN5O3 and a molecular weight of 583.71 g/mol. Its IUPAC name is 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
PubChem CID66791591
Molecular FormulaC34H38FN5O3
Molecular Weight583.71 g/mol
Exact Mass583.30
IUPAC Name4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H38FN5O3/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2/h3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42)/t23-,25-/m1/s1
InChIKeyKJLXOVJSKZLRAJ-ILBGXUMGSA-N
XLogP5.82
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?
The IUPAC name of 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one (CID 66791591) is 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?
The canonical SMILES for 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21.
What is the InChIKey of 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?
The InChIKey is KJLXOVJSKZLRAJ-ILBGXUMGSA-N. The full InChI is InChI=1S/C34H38FN5O3/c1-23(20-24-13-15-26(16-14-24)40-32-27(35)9-5-11-29(32)37-34(40)42)21-31(41)38-17-6-8-25(22-38)33-36-28-10-3-4-12-30(28)39(33)18-7-19-43-2/h3-5,9-16,23,25H,6-8,17-22H2,1-2H3,(H,37,42)/t23-,25-/m1/s1.
What are the key properties of 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one?
4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one has a molecular weight of 583.71 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 66791591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).