[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone

C21H19F2N3O — CID 42292653

IUPAC[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H19F2N3O/c22-18-7-6-16(12-19(18)23)25-17-4-2-10-26(13-17)21(27)15-5-8-20-14(11-15)3-1-9-24-20/h1,3,5-9,11-12,17,25H,2,4,10,13H2/t17-/m0/s1
InChIKeyJIVYRHSFYQIMKA-KRWDZBQOSA-N
MW367.40 g/mol
LogP4.23
Rot. Bonds3

About [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone

[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone (PubChem CID 42292653) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
PubChem CID42292653
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H19F2N3O/c22-18-7-6-16(12-19(18)23)25-17-4-2-10-26(13-17)21(27)15-5-8-20-14(11-15)3-1-9-24-20/h1,3,5-9,11-12,17,25H,2,4,10,13H2/t17-/m0/s1
InChIKeyJIVYRHSFYQIMKA-KRWDZBQOSA-N
XLogP4.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95725142
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 95728105
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
[3-(methylaminomethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119398124
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone (CID 42292653) is [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone is O=C(c1ccc2ncccc2c1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone?
The InChIKey is JIVYRHSFYQIMKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F2N3O/c22-18-7-6-16(12-19(18)23)25-17-4-2-10-26(13-17)21(27)15-5-8-20-14(11-15)3-1-9-24-20/h1,3,5-9,11-12,17,25H,2,4,10,13H2/t17-/m0/s1.
What are the key properties of [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone?
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone has a molecular weight of 367.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 42292653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).