2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one

C37H40F4N4O5 — CID 170757275

IUPAC2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4ccc(F)cc4)NC3)C2)C1)C(F)(F)F.COCc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C22H26F4N4O2.C15H14O3/c1-20(2,22(24,25)26)19(32)29-13-21(14-29)7-8-28(12-21)18(31)16-9-27-30(11-16)10-15-3-5-17(23)6-4-15;1-18-10-11-5-4-6-12(9-11)13-7-2-3-8-14(13)15(16)17/h3-6,11,27H,7-10,12-14H2,1-2H3;2-9H,10H2,1H3,(H,16,17)
InChIKeyKEMHRTVAVKOTQD-UHFFFAOYSA-N
MW696.74 g/mol
LogP5.88
Rot. Bonds8

About 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one

2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 170757275) has the molecular formula C37H40F4N4O5 and a molecular weight of 696.74 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID170757275
Molecular FormulaC37H40F4N4O5
Molecular Weight696.74 g/mol
Exact Mass696.29
IUPAC Name2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4ccc(F)cc4)NC3)C2)C1)C(F)(F)F.COCc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C22H26F4N4O2.C15H14O3/c1-20(2,22(24,25)26)19(32)29-13-21(14-29)7-8-28(12-21)18(31)16-9-27-30(11-16)10-15-3-5-17(23)6-4-15;1-18-10-11-5-4-6-12(9-11)13-7-2-3-8-14(13)15(16)17/h3-6,11,27H,7-10,12-14H2,1-2H3;2-9H,10H2,1H3,(H,16,17)
InChIKeyKEMHRTVAVKOTQD-UHFFFAOYSA-N
XLogP5.88
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one (CID 170757275) is 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4ccc(F)cc4)NC3)C2)C1)C(F)(F)F.COCc1cccc(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KEMHRTVAVKOTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O2.C15H14O3/c1-20(2,22(24,25)26)19(32)29-13-21(14-29)7-8-28(12-21)18(31)16-9-27-30(11-16)10-15-3-5-17(23)6-4-15;1-18-10-11-5-4-6-12(9-11)13-7-2-3-8-14(13)15(16)17/h3-6,11,27H,7-10,12-14H2,1-2H3;2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 696.74 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)phenyl]benzoic acid;3,3,3-trifluoro-1-[7-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170757275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).