4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid

C21H24F2N2O3 — CID 123368716

IUPAC4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
SMILESC[C@]1(c2ccc(F)c(F)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H24F2N2O3/c1-20(14-2-3-15(22)16(23)6-14)10-25(19(28)24-20)17-12-4-11-5-13(17)9-21(7-11,8-12)18(26)27/h2-3,6,11-13,17H,4-5,7-10H2,1H3,(H,24,28)(H,26,27)/t11?,12?,13?,17?,20-,21?/m1/s1
InChIKeyLPPKMCRLXCNBKE-LPNNKZLMSA-N
MW390.43 g/mol
LogP3.48
Rot. Bonds3

About 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid

4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid (PubChem CID 123368716) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
PubChem CID123368716
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
SMILESC[C@]1(c2ccc(F)c(F)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H24F2N2O3/c1-20(14-2-3-15(22)16(23)6-14)10-25(19(28)24-20)17-12-4-11-5-13(17)9-21(7-11,8-12)18(26)27/h2-3,6,11-13,17H,4-5,7-10H2,1H3,(H,24,28)(H,26,27)/t11?,12?,13?,17?,20-,21?/m1/s1
InChIKeyLPPKMCRLXCNBKE-LPNNKZLMSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid (CID 123368716) is 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid is C[C@]1(c2ccc(F)c(F)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1.
What is the InChIKey of 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is LPPKMCRLXCNBKE-LPNNKZLMSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-20(14-2-3-15(22)16(23)6-14)10-25(19(28)24-20)17-12-4-11-5-13(17)9-21(7-11,8-12)18(26)27/h2-3,6,11-13,17H,4-5,7-10H2,1H3,(H,24,28)(H,26,27)/t11?,12?,13?,17?,20-,21?/m1/s1.
What are the key properties of 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 123368716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).