4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C23H22F2N2O2S — CID 54673307

IUPAC4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C23H22F2N2O2S/c24-19-5-1-17(2-6-19)22(18-3-7-20(25)8-4-18)27-11-9-26(10-12-27)14-16-13-21(23(28)29)30-15-16/h1-8,13,15,22H,9-12,14H2,(H,28,29)
InChIKeyXXVLAJXGDLFXQJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.63
Rot. Bonds6

About 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 54673307) has the molecular formula C23H22F2N2O2S and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID54673307
Molecular FormulaC23H22F2N2O2S
Molecular Weight428.50 g/mol
Exact Mass428.14
IUPAC Name4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C23H22F2N2O2S/c24-19-5-1-17(2-6-19)22(18-3-7-20(25)8-4-18)27-11-9-26(10-12-27)14-16-13-21(23(28)29)30-15-16/h1-8,13,15,22H,9-12,14H2,(H,28,29)
InChIKeyXXVLAJXGDLFXQJ-UHFFFAOYSA-N
XLogP4.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]thiophene-2-carboxylate
CID 35188656
Methyl 4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-2-thiophenecarboxylate
CID 56884031
5-[[(2S)-2-(3-methylphenyl)-3-oxopiperazin-1-yl]methyl]thiophene-3-carboxylic acid
CID 164630486
5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 164630855
Methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 54673305
Methyl 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
CID 54673308
Ethyl 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
CID 89474453
5-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 89474454
4-[[4-[(4-Fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 89474479
5-[[4-(2-Fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 118142595
4-[[4-Fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 137422537
Methyl 3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 3706425

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 54673307) is 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1cc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is XXVLAJXGDLFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2S/c24-19-5-1-17(2-6-19)22(18-3-7-20(25)8-4-18)27-11-9-26(10-12-27)14-16-13-21(23(28)29)30-15-16/h1-8,13,15,22H,9-12,14H2,(H,28,29).
What are the key properties of 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54673307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).