5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid

C19H31F3N2O5 — CID 166208818

IUPAC5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCCN1CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C17H30N2O3.C2HF3O2/c20-16(21)10-4-5-11-19-12-6-7-14(13-19)17(22)18-15-8-2-1-3-9-15;3-2(4,5)1(6)7/h14-15H,1-13H2,(H,18,22)(H,20,21);(H,6,7)
InChIKeyRXQLTORRXOARBN-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.04
Rot. Bonds7

About 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid

5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166208818) has the molecular formula C19H31F3N2O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166208818
Molecular FormulaC19H31F3N2O5
Molecular Weight424.46 g/mol
Exact Mass424.22
IUPAC Name5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCCN1CCCC(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C17H30N2O3.C2HF3O2/c20-16(21)10-4-5-11-19-12-6-7-14(13-19)17(22)18-15-8-2-1-3-9-15;3-2(4,5)1(6)7/h14-15H,1-13H2,(H,18,22)(H,20,21);(H,6,7)
InChIKeyRXQLTORRXOARBN-UHFFFAOYSA-N
XLogP3.04
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-cyanoethyl)-N-cyclohexylpiperidine-3-carboxamide
CID 94216432
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
(3R)-N-cyclohexyl-1-methylpiperidine-3-carboxamide
CID 95183728
N-cyclopropyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344179
4-[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]butanoic acid
CID 129379773
8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
CID 175359647
N-[1-[2-(cyclopentylamino)-2-oxoethyl]piperidin-3-yl]cyclobutanecarboxamide
CID 171335040
N-cycloheptyl-3-pyrrolidin-1-ylpropanamide
CID 110688180
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide
CID 71029146
3-(azepan-1-yl)-N-cyclohexylpropanamide
CID 109014005
1-(2-amino-2-oxoethyl)-N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]piperidine-3-carboxamide
CID 131939963
3-N-cyclohexyl-1-N-cyclopropylpiperidine-1,3-dicarboxamide
CID 51055483

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid (CID 166208818) is 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCCCN1CCCC(C(=O)NC2CCCCC2)C1.
What is the InChIKey of 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RXQLTORRXOARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3.C2HF3O2/c20-16(21)10-4-5-11-19-12-6-7-14(13-19)17(22)18-15-8-2-1-3-9-15;3-2(4,5)1(6)7/h14-15H,1-13H2,(H,18,22)(H,20,21);(H,6,7).
What are the key properties of 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 424.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexylcarbamoyl)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).