[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid

C27H21F5N2O4S — CID 118496879

IUPAC[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S.C2HF3O2/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23;3-2(4,5)1(6)7/h1-11,14-15,22H,12-13,16H2;(H,6,7)/t22-;/m0./s1
InChIKeyCRPJMEXTFUZFCL-FTBISJDPSA-N
MW564.53 g/mol
LogP6.53
Rot. Bonds4

About [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496879) has the molecular formula C27H21F5N2O4S and a molecular weight of 564.53 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118496879
Molecular FormulaC27H21F5N2O4S
Molecular Weight564.53 g/mol
Exact Mass564.11
IUPAC Name[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C25H20F2N2O2S.C2HF3O2/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23;3-2(4,5)1(6)7/h1-11,14-15,22H,12-13,16H2;(H,6,7)/t22-;/m0./s1
InChIKeyCRPJMEXTFUZFCL-FTBISJDPSA-N
XLogP6.53
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 118496879) is [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(-c2cccs2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CRPJMEXTFUZFCL-FTBISJDPSA-N. The full InChI is InChI=1S/C25H20F2N2O2S.C2HF3O2/c26-25(27)12-13-29(24(30)19-7-3-6-18(15-19)21-9-4-14-32-21)16-22(25)31-23-11-10-17-5-1-2-8-20(17)28-23;3-2(4,5)1(6)7/h1-11,14-15,22H,12-13,16H2;(H,6,7)/t22-;/m0./s1.
What are the key properties of [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 564.53 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-thiophen-2-ylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).