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

C27H30F3N3O4 — CID 166158222

IUPAC4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(OC(F)(F)F)C2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30F3N3O4/c1-16-11-24(36-2)22(21-7-9-31-25(16)21)15-32-10-8-19(33-13-20(14-33)37-27(28,29)30)12-23(32)17-3-5-18(6-4-17)26(34)35/h3-7,9,11,19-20,23,31H,8,10,12-15H2,1-2H3,(H,34,35)/t19-,23-/m0/s1
InChIKeyHGHILQRFPPJVOJ-CVDCTZTESA-N
MW517.55 g/mol
LogP5.11
Rot. Bonds7

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

4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid (PubChem CID 166158222) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid
PubChem CID166158222
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(OC(F)(F)F)C2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H30F3N3O4/c1-16-11-24(36-2)22(21-7-9-31-25(16)21)15-32-10-8-19(33-13-20(14-33)37-27(28,29)30)12-23(32)17-3-5-18(6-4-17)26(34)35/h3-7,9,11,19-20,23,31H,8,10,12-15H2,1-2H3,(H,34,35)/t19-,23-/m0/s1
InChIKeyHGHILQRFPPJVOJ-CVDCTZTESA-N
XLogP5.11
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid with MolForge

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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-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid (CID 166158222) is 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]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-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(OC(F)(F)F)C2)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-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid?
The InChIKey is HGHILQRFPPJVOJ-CVDCTZTESA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-16-11-24(36-2)22(21-7-9-31-25(16)21)15-32-10-8-19(33-13-20(14-33)37-27(28,29)30)12-23(32)17-3-5-18(6-4-17)26(34)35/h3-7,9,11,19-20,23,31H,8,10,12-15H2,1-2H3,(H,34,35)/t19-,23-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[3-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(trifluoromethoxy)azetidin-1-yl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).