4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C25H28F2N2O4 — CID 166158283

IUPAC4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28F2N2O4/c1-15-11-22(32-2)20(19-7-9-28-24(15)19)13-29-10-8-18(33-14-23(26)27)12-21(29)16-3-5-17(6-4-16)25(30)31/h3-7,9,11,18,21,23,28H,8,10,12-14H2,1-2H3,(H,30,31)/t18-,21-/m0/s1
InChIKeyVAQMWMCHVAUFTM-RXVVDRJESA-N
MW458.51 g/mol
LogP5.17
Rot. Bonds8

About 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158283) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID166158283
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28F2N2O4/c1-15-11-22(32-2)20(19-7-9-28-24(15)19)13-29-10-8-18(33-14-23(26)27)12-21(29)16-3-5-17(6-4-16)25(30)31/h3-7,9,11,18,21,23,28H,8,10,12-14H2,1-2H3,(H,30,31)/t18-,21-/m0/s1
InChIKeyVAQMWMCHVAUFTM-RXVVDRJESA-N
XLogP5.17
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158283) is 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is VAQMWMCHVAUFTM-RXVVDRJESA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-15-11-22(32-2)20(19-7-9-28-24(15)19)13-29-10-8-18(33-14-23(26)27)12-21(29)16-3-5-17(6-4-16)25(30)31/h3-7,9,11,18,21,23,28H,8,10,12-14H2,1-2H3,(H,30,31)/t18-,21-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-(2,2-difluoroethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).