2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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

C37H43F7N4O5 — CID 170756995

IUPAC2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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.COCc1ccc(F)c(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C22H26F4N4O2.C15H17F3O3/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;1-21-8-10-2-3-11(16)12(13(10)14(19)20)9-4-6-15(17,18)7-5-9/h3-6,11,27H,7-10,12-14H2,1-2H3;2-3,9H,4-8H2,1H3,(H,19,20)
InChIKeyHRIHZBMXNNJEAL-UHFFFAOYSA-N
MW756.76 g/mol
LogP6.64
Rot. Bonds8

About 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 170756995) has the molecular formula C37H43F7N4O5 and a molecular weight of 756.76 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 CID170756995
Molecular FormulaC37H43F7N4O5
Molecular Weight756.76 g/mol
Exact Mass756.31
IUPAC Name2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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.COCc1ccc(F)c(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C22H26F4N4O2.C15H17F3O3/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;1-21-8-10-2-3-11(16)12(13(10)14(19)20)9-4-6-15(17,18)7-5-9/h3-6,11,27H,7-10,12-14H2,1-2H3;2-3,9H,4-8H2,1H3,(H,19,20)
InChIKeyHRIHZBMXNNJEAL-UHFFFAOYSA-N
XLogP6.64
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 170756995) is 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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.COCc1ccc(F)c(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 HRIHZBMXNNJEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O2.C15H17F3O3/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;1-21-8-10-2-3-11(16)12(13(10)14(19)20)9-4-6-15(17,18)7-5-9/h3-6,11,27H,7-10,12-14H2,1-2H3;2-3,9H,4-8H2,1H3,(H,19,20).
What are the key properties of 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 756.76 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-3-fluoro-6-(methoxymethyl)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 170756995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).