1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid

C18H24F3NO3 — CID 119349645

IUPAC1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1
InChIInChI=1S/C18H24F3NO3/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(25)22-3-1-13(2-4-22)14(23)24/h11-13H,1-10H2,(H,23,24)
InChIKeyZENUPTOQKCKDGT-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.46
Rot. Bonds2

About 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid

1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119349645) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID119349645
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1
InChIInChI=1S/C18H24F3NO3/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(25)22-3-1-13(2-4-22)14(23)24/h11-13H,1-10H2,(H,23,24)
InChIKeyZENUPTOQKCKDGT-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid (CID 119349645) is 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)CC1.
What is the InChIKey of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is ZENUPTOQKCKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3/c19-18(20,21)17-8-11-5-12(9-17)7-16(6-11,10-17)15(25)22-3-1-13(2-4-22)14(23)24/h11-13H,1-10H2,(H,23,24).
What are the key properties of 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid?
1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 359.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).