4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid

C33H34F7NO7 — CID 175795528

IUPAC4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC(F)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F4NO5.C2HF3O2/c1-3-39-26-17-21(18-27(40-4-2)28(26)22-5-9-24(10-6-22)31(33,34)35)19-36-15-13-30(32,14-16-36)20-41-25-11-7-23(8-12-25)29(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,37,38);(H,6,7)
InChIKeyZYLCZEJPZMBKSQ-UHFFFAOYSA-N
MW689.62 g/mol
LogP7.88
Rot. Bonds11

About 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid

4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175795528) has the molecular formula C33H34F7NO7 and a molecular weight of 689.62 g/mol. Its IUPAC name is 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID175795528
Molecular FormulaC33H34F7NO7
Molecular Weight689.62 g/mol
Exact Mass689.22
IUPAC Name4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(CN2CCC(F)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33F4NO5.C2HF3O2/c1-3-39-26-17-21(18-27(40-4-2)28(26)22-5-9-24(10-6-22)31(33,34)35)19-36-15-13-30(32,14-16-36)20-41-25-11-7-23(8-12-25)29(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,37,38);(H,6,7)
InChIKeyZYLCZEJPZMBKSQ-UHFFFAOYSA-N
XLogP7.88
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.62
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid
CID 166065028
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
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
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
CID 168966382
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
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
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
3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 172561262
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 89013250

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1cc(CN2CCC(F)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZYLCZEJPZMBKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO5.C2HF3O2/c1-3-39-26-17-21(18-27(40-4-2)28(26)22-5-9-24(10-6-22)31(33,34)35)19-36-15-13-30(32,14-16-36)20-41-25-11-7-23(8-12-25)29(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-20H2,1-2H3,(H,37,38);(H,6,7).
What are the key properties of 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 689.62 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175795528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).