(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C25H21F5N4O4S — CID 118496804

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCSc1nc2c(C(=O)N3CCC(F)(F)C(Oc4ccc5ccccc5n4)C3)cccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F2N4O2S.C2HF3O2/c1-32-22-27-17-8-4-6-15(20(17)28-22)21(30)29-12-11-23(24,25)18(13-29)31-19-10-9-14-5-2-3-7-16(14)26-19;3-2(4,5)1(6)7/h2-10,18H,11-13H2,1H3,(H,27,28);(H,6,7)
InChIKeyOFAMQXDZZGQYNS-UHFFFAOYSA-N
MW568.52 g/mol
LogP5.40
Rot. Bonds4

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496804) has the molecular formula C25H21F5N4O4S and a molecular weight of 568.52 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118496804
Molecular FormulaC25H21F5N4O4S
Molecular Weight568.52 g/mol
Exact Mass568.12
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCSc1nc2c(C(=O)N3CCC(F)(F)C(Oc4ccc5ccccc5n4)C3)cccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F2N4O2S.C2HF3O2/c1-32-22-27-17-8-4-6-15(20(17)28-22)21(30)29-12-11-23(24,25)18(13-29)31-19-10-9-14-5-2-3-7-16(14)26-19;3-2(4,5)1(6)7/h2-10,18H,11-13H2,1H3,(H,27,28);(H,6,7)
InChIKeyOFAMQXDZZGQYNS-UHFFFAOYSA-N
XLogP5.40
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone;hydrochloride
CID 118496843
(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
CID 144671449
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496909
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496771
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
[(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)-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-(5-methyltetrazol-2-yl)phenyl]methanone
CID 123277861

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 118496804) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CSc1nc2c(C(=O)N3CCC(F)(F)C(Oc4ccc5ccccc5n4)C3)cccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OFAMQXDZZGQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2S.C2HF3O2/c1-32-22-27-17-8-4-6-15(20(17)28-22)21(30)29-12-11-23(24,25)18(13-29)31-19-10-9-14-5-2-3-7-16(14)26-19;3-2(4,5)1(6)7/h2-10,18H,11-13H2,1H3,(H,27,28);(H,6,7).
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 568.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).