1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride

C22H19ClF2N4O2 — CID 118496843

IUPAC1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.ClH/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19;/h1-9,13,18H,10-12H2,(H,25,26);1H/t18-;/m0./s1
InChIKeyFSGLIGFIOWJPMD-FERBBOLQSA-N
MW444.87 g/mol
LogP4.46
Rot. Bonds3

About 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride

1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride (PubChem CID 118496843) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
PubChem CID118496843
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2.ClH/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19;/h1-9,13,18H,10-12H2,(H,25,26);1H/t18-;/m0./s1
InChIKeyFSGLIGFIOWJPMD-FERBBOLQSA-N
XLogP4.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(6-chloro-1H-imidazo[4,5-c]pyridin-4-yl)-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
CID 118496910
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-b]pyridin-6-yl)methanone
CID 123289843
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134139865
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496804
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496920
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone
CID 90298302
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 90298299
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(5-methyltetrazol-2-yl)phenyl]methanone
CID 123277861
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 123984379

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride (CID 118496843) is 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride is Cl.O=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride?
The InChIKey is FSGLIGFIOWJPMD-FERBBOLQSA-N. The full InChI is InChI=1S/C22H18F2N4O2.ClH/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19;/h1-9,13,18H,10-12H2,(H,25,26);1H/t18-;/m0./s1.
What are the key properties of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride?
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride has a molecular weight of 444.87 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 118496843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).