4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid

C26H30F2N2O2 — CID 169209511

IUPAC4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30F2N2O2/c1-16-13-17(2)25-21(7-10-29-25)22(16)14-20-8-11-30(12-9-24(27)28)15-23(20)18-3-5-19(6-4-18)26(31)32/h3-7,10,13,20,23-24,29H,8-9,11-12,14-15H2,1-2H3,(H,31,32)/t20-,23-/m0/s1
InChIKeyBXURBYAYCNBISR-REWPJTCUSA-N
MW440.53 g/mol
LogP5.79
Rot. Bonds7

About 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid

4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 169209511) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID169209511
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H30F2N2O2/c1-16-13-17(2)25-21(7-10-29-25)22(16)14-20-8-11-30(12-9-24(27)28)15-23(20)18-3-5-19(6-4-18)26(31)32/h3-7,10,13,20,23-24,29H,8-9,11-12,14-15H2,1-2H3,(H,31,32)/t20-,23-/m0/s1
InChIKeyBXURBYAYCNBISR-REWPJTCUSA-N
XLogP5.79
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
4-[(1R,2S,5S)-5-(cyclopropylmethoxy)-2-[(5,7-dimethyl-1H-indol-4-yl)methyl]cyclohexyl]benzoic acid
CID 169209611
4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid
CID 171842396
4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
CID 171842470
4-[(2S,4R)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-hydroxypiperidin-2-yl]benzoic acid
CID 121362634
4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
CID 171842446
N,N'-diamino-4-[(3R,4S)-4-[(5-cyclopropyl-7-methyl-1H-indol-4-yl)methyl]-1-ethylpyrrolidin-3-yl]benzenecarboximidamide
CID 169209644
4-[[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylic acid
CID 170169894
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[(4-cyclopropylpiperidin-1-yl)methyl]-5,7-dimethyl-1H-indole
CID 174347628
4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158538
4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid
CID 176842206

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid (CID 169209511) is 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is BXURBYAYCNBISR-REWPJTCUSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-16-13-17(2)25-21(7-10-29-25)22(16)14-20-8-11-30(12-9-24(27)28)15-23(20)18-3-5-19(6-4-18)26(31)32/h3-7,10,13,20,23-24,29H,8-9,11-12,14-15H2,1-2H3,(H,31,32)/t20-,23-/m0/s1.
What are the key properties of 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid?
4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 440.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 169209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).