4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid

C26H29F3N2O3 — CID 166158653

IUPAC4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-16-13-23(34-2)21(20-8-11-30-24(16)20)15-31-12-9-17(7-10-26(27,28)29)14-22(31)18-3-5-19(6-4-18)25(32)33/h3-6,8,11,13,17,22,30H,7,9-10,12,14-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1
InChIKeyPXBYWCHFQVOEPS-JTSKRJEESA-N
MW474.52 g/mol
LogP6.48
Rot. Bonds7

About 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid

4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid (PubChem CID 166158653) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid
PubChem CID166158653
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-16-13-23(34-2)21(20-8-11-30-24(16)20)15-31-12-9-17(7-10-26(27,28)29)14-22(31)18-3-5-19(6-4-18)25(32)33/h3-6,8,11,13,17,22,30H,7,9-10,12,14-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1
InChIKeyPXBYWCHFQVOEPS-JTSKRJEESA-N
XLogP6.48
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid (CID 166158653) is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid?
The InChIKey is PXBYWCHFQVOEPS-JTSKRJEESA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-16-13-23(34-2)21(20-8-11-30-24(16)20)15-31-12-9-17(7-10-26(27,28)29)14-22(31)18-3-5-19(6-4-18)25(32)33/h3-6,8,11,13,17,22,30H,7,9-10,12,14-15H2,1-2H3,(H,32,33)/t17-,22-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid has a molecular weight of 474.52 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).