(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid

C25H29FN2O7S — CID 70681945

IUPAC(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1.O=C(O)C(=O)O
InChIInChI=1S/C23H27FN2O3S.C2H2O4/c1-15-2-7-21(30-15)23(29)26-13-10-20(27)19(14-26)25-11-8-17(9-12-25)22(28)16-3-5-18(24)6-4-16;3-1(4)2(5)6/h2-7,17,19-20,27H,8-14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1
InChIKeyVEMDJLLFCWHBGP-GZJHNZOKSA-N
MW520.58 g/mol
LogP2.52
Rot. Bonds4

About (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid

(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 70681945) has the molecular formula C25H29FN2O7S and a molecular weight of 520.58 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
PubChem CID70681945
Molecular FormulaC25H29FN2O7S
Molecular Weight520.58 g/mol
Exact Mass520.17
IUPAC Name(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1.O=C(O)C(=O)O
InChIInChI=1S/C23H27FN2O3S.C2H2O4/c1-15-2-7-21(30-15)23(29)26-13-10-20(27)19(14-26)25-11-8-17(9-12-25)22(28)16-3-5-18(24)6-4-16;3-1(4)2(5)6/h2-7,17,19-20,27H,8-14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1
InChIKeyVEMDJLLFCWHBGP-GZJHNZOKSA-N
XLogP2.52
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid (CID 70681945) is (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid is Cc1ccc(C(=O)N2CC[C@@H](O)[C@H](N3CCC(C(=O)c4ccc(F)cc4)CC3)C2)s1.O=C(O)C(=O)O.
What is the InChIKey of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is VEMDJLLFCWHBGP-GZJHNZOKSA-N. The full InChI is InChI=1S/C23H27FN2O3S.C2H2O4/c1-15-2-7-21(30-15)23(29)26-13-10-20(27)19(14-26)25-11-8-17(9-12-25)22(28)16-3-5-18(24)6-4-16;3-1(4)2(5)6/h2-7,17,19-20,27H,8-14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1.
What are the key properties of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 520.58 g/mol, XLogP of 2.52, 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)-4-hydroxy-1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 70681945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).