4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid

C33H35F5N2O6 — CID 175913163

IUPAC4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34F2N2O4.C2HF3O2/c1-3-38-27-15-21(16-28(39-4-2)29(27)22-5-8-24(32)9-6-22)18-34-13-11-31(12-14-34)19-35(20-31)26-10-7-23(30(36)37)17-25(26)33;3-2(4,5)1(6)7/h5-10,15-17H,3-4,11-14,18-20H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyLNURYOPXUXRQRG-UHFFFAOYSA-N
MW650.64 g/mol
LogP6.86
Rot. Bonds9

About 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid

4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175913163) has the molecular formula C33H35F5N2O6 and a molecular weight of 650.64 g/mol. Its IUPAC name is 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID175913163
Molecular FormulaC33H35F5N2O6
Molecular Weight650.64 g/mol
Exact Mass650.24
IUPAC Name4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34F2N2O4.C2HF3O2/c1-3-38-27-15-21(16-28(39-4-2)29(27)22-5-8-24(32)9-6-22)18-34-13-11-31(12-14-34)19-35(20-31)26-10-7-23(30(36)37)17-25(26)33;3-2(4,5)1(6)7/h5-10,15-17H,3-4,11-14,18-20H2,1-2H3,(H,36,37);(H,6,7)
InChIKeyLNURYOPXUXRQRG-UHFFFAOYSA-N
XLogP6.86
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 175913140
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
CID 168966382
4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
CID 175795528
methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
CID 123677406
4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid
CID 166065028
2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 89013250
6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid
CID 132576641
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68525548
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid (CID 175913163) is 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LNURYOPXUXRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2O4.C2HF3O2/c1-3-38-27-15-21(16-28(39-4-2)29(27)22-5-8-24(32)9-6-22)18-34-13-11-31(12-14-34)19-35(20-31)26-10-7-23(30(36)37)17-25(26)33;3-2(4,5)1(6)7/h5-10,15-17H,3-4,11-14,18-20H2,1-2H3,(H,36,37);(H,6,7).
What are the key properties of 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 650.64 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175913163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).