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

C22H23F3N2O3 — CID 46899049

IUPAC4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)14-30-20-7-3-16(4-8-20)11-27-13-18-9-19(27)12-26(18)10-15-1-5-17(6-2-15)21(28)29/h1-8,18-19H,9-14H2,(H,28,29)/t18-,19-/m0/s1
InChIKeyNWVWIENJIGGLTK-OALUTQOASA-N
MW420.43 g/mol
LogP3.78
Rot. Bonds7

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

4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid (PubChem CID 46899049) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
PubChem CID46899049
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)14-30-20-7-3-16(4-8-20)11-27-13-18-9-19(27)12-26(18)10-15-1-5-17(6-2-15)21(28)29/h1-8,18-19H,9-14H2,(H,28,29)/t18-,19-/m0/s1
InChIKeyNWVWIENJIGGLTK-OALUTQOASA-N
XLogP3.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908608
(4-hydroxyphenyl)-[1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]methanone
CID 86827290
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942646
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
N-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-3-amine
CID 119918358
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The IUPAC name of 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) is 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
The InChIKey is NWVWIENJIGGLTK-OALUTQOASA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)14-30-20-7-3-16(4-8-20)11-27-13-18-9-19(27)12-26(18)10-15-1-5-17(6-2-15)21(28)29/h1-8,18-19H,9-14H2,(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid?
4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid has a molecular weight of 420.43 g/mol, XLogP of 3.78, 7 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-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46899049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).