5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

C22H18F2N4O3 — CID 90284870

IUPAC5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O3/c23-22(24)9-10-28(20(29)14-5-7-16-17(11-14)27-21(30)26-16)12-18(22)31-19-8-6-13-3-1-2-4-15(13)25-19/h1-8,11,18H,9-10,12H2,(H2,26,27,30)/t18-/m0/s1
InChIKeyUWNAGDKXRWYCHA-SFHVURJKSA-N
MW424.41 g/mol
LogP3.33
Rot. Bonds3

About 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one

5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 90284870) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID90284870
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O3/c23-22(24)9-10-28(20(29)14-5-7-16-17(11-14)27-21(30)26-16)12-18(22)31-19-8-6-13-3-1-2-4-15(13)25-19/h1-8,11,18H,9-10,12H2,(H2,26,27,30)/t18-/m0/s1
InChIKeyUWNAGDKXRWYCHA-SFHVURJKSA-N
XLogP3.33
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one (CID 90284870) is 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UWNAGDKXRWYCHA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-22(24)9-10-28(20(29)14-5-7-16-17(11-14)27-21(30)26-16)12-18(22)31-19-8-6-13-3-1-2-4-15(13)25-19/h1-8,11,18H,9-10,12H2,(H2,26,27,30)/t18-/m0/s1.
What are the key properties of 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one?
5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 424.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 90284870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).