2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

C21H21F3N2O2 — CID 141203929

IUPAC2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1F)C2c1ccc(F)cc1
InChIInChI=1S/C21H21F3N2O2/c22-16-4-1-14(2-5-16)19-21(7-9-25(10-8-21)20(27)28)13-26(19)12-15-3-6-17(23)11-18(15)24/h1-6,11,19H,7-10,12-13H2,(H,27,28)
InChIKeyVXPPQYRLRPDALP-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.42
Rot. Bonds3

About 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 141203929) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID141203929
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1F)C2c1ccc(F)cc1
InChIInChI=1S/C21H21F3N2O2/c22-16-4-1-14(2-5-16)19-21(7-9-25(10-8-21)20(27)28)13-26(19)12-15-3-6-17(23)11-18(15)24/h1-6,11,19H,7-10,12-13H2,(H,27,28)
InChIKeyVXPPQYRLRPDALP-UHFFFAOYSA-N
XLogP4.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
4-(2,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 68622399
1-[(2,4-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124425
[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165432887
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
CID 112581393
3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 24899767
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylic acid;4-hydroxybenzamide
CID 68975518
N-[(2,4-difluorophenyl)methyl]-3-methyl-3,9-diazaspiro[5.6]dodecane-9-carboxamide
CID 119065239

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 141203929) is 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is O=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1F)C2c1ccc(F)cc1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is VXPPQYRLRPDALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-16-4-1-14(2-5-16)19-21(7-9-25(10-8-21)20(27)28)13-26(19)12-15-3-6-17(23)11-18(15)24/h1-6,11,19H,7-10,12-13H2,(H,27,28).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 141203929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).