2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

C37H43F7N4O5 — CID 170757721

IUPAC2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4cc(F)cc(F)c4)NC3)C2)C1)C(F)(F)F.COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C22H25F5N4O2.C15H18F2O3/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)3-4-29(11-21)18(32)15-8-28-31(10-15)9-14-5-16(23)7-17(24)6-14;1-20-9-11-3-2-4-12(13(11)14(18)19)10-5-7-15(16,17)8-6-10/h5-7,10,28H,3-4,8-9,11-13H2,1-2H3;2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyJPKHFHQFBQPIQQ-UHFFFAOYSA-N
MW756.76 g/mol
LogP6.64
Rot. Bonds8

About 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one

2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (PubChem CID 170757721) has the molecular formula C37H43F7N4O5 and a molecular weight of 756.76 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
PubChem CID170757721
Molecular FormulaC37H43F7N4O5
Molecular Weight756.76 g/mol
Exact Mass756.31
IUPAC Name2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4cc(F)cc(F)c4)NC3)C2)C1)C(F)(F)F.COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C22H25F5N4O2.C15H18F2O3/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)3-4-29(11-21)18(32)15-8-28-31(10-15)9-14-5-16(23)7-17(24)6-14;1-20-9-11-3-2-4-12(13(11)14(18)19)10-5-7-15(16,17)8-6-10/h5-7,10,28H,3-4,8-9,11-13H2,1-2H3;2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyJPKHFHQFBQPIQQ-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)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one (CID 170757721) is 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CC2(CCN(C(=O)C3=CN(Cc4cc(F)cc(F)c4)NC3)C2)C1)C(F)(F)F.COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
The InChIKey is JPKHFHQFBQPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O2.C15H18F2O3/c1-20(2,22(25,26)27)19(33)30-12-21(13-30)3-4-29(11-21)18(32)15-8-28-31(10-15)9-14-5-16(23)7-17(24)6-14;1-20-9-11-3-2-4-12(13(11)14(18)19)10-5-7-15(16,17)8-6-10/h5-7,10,28H,3-4,8-9,11-13H2,1-2H3;2-4,10H,5-9H2,1H3,(H,18,19).
What are the key properties of 2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one?
2-(4,4-difluorocyclohexyl)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-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)-6-(methoxymethyl)benzoic acid;1-[7-[2-[(3,5-difluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-2-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 170757721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).