4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid

C23H28FNO3 — CID 21099733

IUPAC4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(c4cccc(F)c4)CCCC1)C(C3)C2
InChIInChI=1S/C23H28FNO3/c24-18-5-3-4-17(10-18)23(6-1-2-7-23)20(26)25-19-15-8-14-9-16(19)13-22(11-14,12-15)21(27)28/h3-5,10,14-16,19H,1-2,6-9,11-13H2,(H,25,26)(H,27,28)
InChIKeyPLKCVLQJZABPFS-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.03
Rot. Bonds4

About 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid

4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099733) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
PubChem CID21099733
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)C(NC(=O)C1(c4cccc(F)c4)CCCC1)C(C3)C2
InChIInChI=1S/C23H28FNO3/c24-18-5-3-4-17(10-18)23(6-1-2-7-23)20(26)25-19-15-8-14-9-16(19)13-22(11-14,12-15)21(27)28/h3-5,10,14-16,19H,1-2,6-9,11-13H2,(H,25,26)(H,27,28)
InChIKeyPLKCVLQJZABPFS-UHFFFAOYSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid (CID 21099733) is 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)C(NC(=O)C1(c4cccc(F)c4)CCCC1)C(C3)C2.
What is the InChIKey of 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is PLKCVLQJZABPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c24-18-5-3-4-17(10-18)23(6-1-2-7-23)20(26)25-19-15-8-14-9-16(19)13-22(11-14,12-15)21(27)28/h3-5,10,14-16,19H,1-2,6-9,11-13H2,(H,25,26)(H,27,28).
What are the key properties of 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid?
4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 385.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).