4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

C23H24F4N2O3 — CID 87723468

IUPAC4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(OC(F)C(F)C(F)F)cc2)cc1
InChIInChI=1S/C23H24F4N2O3/c24-20(21(25)26)22(27)32-19-7-3-15(4-8-19)11-29-13-17-9-18(29)12-28(17)10-14-1-5-16(6-2-14)23(30)31/h1-8,17-18,20-22H,9-13H2,(H,30,31)/t17-,18-,20?,22?/m0/s1
InChIKeyAIOZPWOGTZPTGW-NHUPUQRLSA-N
MW452.45 g/mol
LogP4.12
Rot. Bonds9

About 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid

4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (PubChem CID 87723468) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
PubChem CID87723468
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(OC(F)C(F)C(F)F)cc2)cc1
InChIInChI=1S/C23H24F4N2O3/c24-20(21(25)26)22(27)32-19-7-3-15(4-8-19)11-29-13-17-9-18(29)12-28(17)10-14-1-5-16(6-2-14)23(30)31/h1-8,17-18,20-22H,9-13H2,(H,30,31)/t17-,18-,20?,22?/m0/s1
InChIKeyAIOZPWOGTZPTGW-NHUPUQRLSA-N
XLogP4.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 46899049
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
4-[[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzoic acid
CID 70766062
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 175163683
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023
[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate
CID 151941436
(2S)-2-amino-1-[5-[(4-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-1-one
CID 118427527
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
CID 115312935

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (CID 87723468) is 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(OC(F)C(F)C(F)F)cc2)cc1.
What is the InChIKey of 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The InChIKey is AIOZPWOGTZPTGW-NHUPUQRLSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c24-20(21(25)26)22(27)32-19-7-3-15(4-8-19)11-29-13-17-9-18(29)12-28(17)10-14-1-5-16(6-2-14)23(30)31/h1-8,17-18,20-22H,9-13H2,(H,30,31)/t17-,18-,20?,22?/m0/s1.
What are the key properties of 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid has a molecular weight of 452.45 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S)-5-[[4-(1,2,3,3-tetrafluoropropoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 87723468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).