4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

C26H32FN3O3 — CID 135259897

IUPAC4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccc(CN2CCC(F)C2)cc1
InChIInChI=1S/C26H32FN3O3/c1-18-13-29(16-21-5-9-23(10-6-21)26(32)33)14-19(2)30(18)25(31)22-7-3-20(4-8-22)15-28-12-11-24(27)17-28/h3-10,18-19,24H,11-17H2,1-2H3,(H,32,33)/t18-,19+,24?
InChIKeyNONBPBBPOMRYPV-QRQCMCJISA-N
MW453.56 g/mol
LogP3.66
Rot. Bonds6

About 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259897) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259897
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccc(CN2CCC(F)C2)cc1
InChIInChI=1S/C26H32FN3O3/c1-18-13-29(16-21-5-9-23(10-6-21)26(32)33)14-19(2)30(18)25(31)22-7-3-20(4-8-22)15-28-12-11-24(27)17-28/h3-10,18-19,24H,11-17H2,1-2H3,(H,32,33)/t18-,19+,24?
InChIKeyNONBPBBPOMRYPV-QRQCMCJISA-N
XLogP3.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[[(3R,5S)-3,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135260042
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
4-[[(3R,5S)-3,5-dimethyl-4-(2-pyridin-4-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 135259827
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
N-hydroxy-4-[[(3R,5S)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 118367551
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259897) is 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1C(=O)c1ccc(CN2CCC(F)C2)cc1.
What is the InChIKey of 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is NONBPBBPOMRYPV-QRQCMCJISA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-18-13-29(16-21-5-9-23(10-6-21)26(32)33)14-19(2)30(18)25(31)22-7-3-20(4-8-22)15-28-12-11-24(27)17-28/h3-10,18-19,24H,11-17H2,1-2H3,(H,32,33)/t18-,19+,24?.
What are the key properties of 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 453.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).