(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid

C24H27FN2O7S — CID 70696615

IUPAC(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1
InChIInChI=1S/C22H25FN2O3S.C2H2O4/c23-17-5-3-15(4-6-17)21(27)16-7-10-24(11-8-16)18-9-12-25(14-19(18)26)22(28)20-2-1-13-29-20;3-1(4)2(5)6/h1-6,13,16,18-19,26H,7-12,14H2;(H,3,4)(H,5,6)/t18-,19-;/m1./s1
InChIKeyKJBRKAKQRIVFCD-STYNFMPRSA-N
MW506.55 g/mol
LogP2.21
Rot. Bonds4

About (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid

(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 70696615) has the molecular formula C24H27FN2O7S and a molecular weight of 506.55 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid
PubChem CID70696615
Molecular FormulaC24H27FN2O7S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1
InChIInChI=1S/C22H25FN2O3S.C2H2O4/c23-17-5-3-15(4-6-17)21(27)16-7-10-24(11-8-16)18-9-12-25(14-19(18)26)22(28)20-2-1-13-29-20;3-1(4)2(5)6/h1-6,13,16,18-19,26H,7-12,14H2;(H,3,4)(H,5,6)/t18-,19-;/m1./s1
InChIKeyKJBRKAKQRIVFCD-STYNFMPRSA-N
XLogP2.21
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid (CID 70696615) is (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCN(C(=O)c3cccs3)C[C@H]2O)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is KJBRKAKQRIVFCD-STYNFMPRSA-N. The full InChI is InChI=1S/C22H25FN2O3S.C2H2O4/c23-17-5-3-15(4-6-17)21(27)16-7-10-24(11-8-16)18-9-12-25(14-19(18)26)22(28)20-2-1-13-29-20;3-1(4)2(5)6/h1-6,13,16,18-19,26H,7-12,14H2;(H,3,4)(H,5,6)/t18-,19-;/m1./s1.
What are the key properties of (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid?
(4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 506.55 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 70696615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).