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

C25H29FN2O7S — CID 70696608

IUPAC(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H27FN2O3S.C2H2O4/c1-15-9-13-30-22(15)23(29)26-12-8-20(27)19(14-26)25-10-6-17(7-11-25)21(28)16-2-4-18(24)5-3-16;3-1(4)2(5)6/h2-5,9,13,17,19-20,27H,6-8,10-12,14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1
InChIKeyBEKFPTUJBPPAPD-GZJHNZOKSA-N
MW520.58 g/mol
LogP2.52
Rot. Bonds4

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

(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 70696608) 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-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
PubChem CID70696608
Molecular FormulaC25H29FN2O7S
Molecular Weight520.58 g/mol
Exact Mass520.17
IUPAC Name(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid
SMILESCc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H27FN2O3S.C2H2O4/c1-15-9-13-30-22(15)23(29)26-12-8-20(27)19(14-26)25-10-6-17(7-11-25)21(28)16-2-4-18(24)5-3-16;3-1(4)2(5)6/h2-5,9,13,17,19-20,27H,6-8,10-12,14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1
InChIKeyBEKFPTUJBPPAPD-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'}

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Related Compounds

[1-[(3S,4S)-1-(4-fluorobenzoyl)-3-hydroxypiperidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
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(4-methoxyphenyl)-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25473895
[1-(1-benzoyl-3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67993225
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
1,2-dihydroperoxyethyne;(4-fluorophenyl)-[1-[4-hydroxy-1-(pyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone
CID 158931644
(4-fluorophenyl)-[1-[(3S,4S)-4-hydroxypiperidin-3-yl]piperidin-4-yl]methanone
CID 53391536
(3-aminopyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 71638228
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylthiophen-2-yl)methanone
CID 124806600
[1-[(3S,4S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 53392165
(4-fluorophenyl)-[1-(3-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]methanone
CID 25233587
[(3R)-3-methylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 81427148

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid (CID 70696608) is (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-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-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid is Cc1ccsc1C(=O)N1CC[C@@H](O)[C@H](N2CCC(C(=O)c3ccc(F)cc3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is BEKFPTUJBPPAPD-GZJHNZOKSA-N. The full InChI is InChI=1S/C23H27FN2O3S.C2H2O4/c1-15-9-13-30-22(15)23(29)26-12-8-20(27)19(14-26)25-10-6-17(7-11-25)21(28)16-2-4-18(24)5-3-16;3-1(4)2(5)6/h2-5,9,13,17,19-20,27H,6-8,10-12,14H2,1H3;(H,3,4)(H,5,6)/t19-,20-;/m1./s1.
What are the key properties of (4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid?
(4-fluorophenyl)-[1-[(3R,4R)-4-hydroxy-1-(3-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-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 70696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).