1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C22H30F6N2O2 — CID 44536486

IUPAC1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29F3N2.C2HF3O2/c21-20(22,23)18-8-4-7-17(13-18)14-24-19-9-11-25(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,24H,1-3,5-6,9-12,14-15H2;(H,6,7)
InChIKeyMDLFLSFWRSFZBM-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.47
Rot. Bonds5

About 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536486) has the molecular formula C22H30F6N2O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44536486
Molecular FormulaC22H30F6N2O2
Molecular Weight468.48 g/mol
Exact Mass468.22
IUPAC Name1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29F3N2.C2HF3O2/c21-20(22,23)18-8-4-7-17(13-18)14-24-19-9-11-25(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,24H,1-3,5-6,9-12,14-15H2;(H,6,7)
InChIKeyMDLFLSFWRSFZBM-UHFFFAOYSA-N
XLogP5.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536486) is 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is FC(F)(F)c1cccc(CNC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MDLFLSFWRSFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2.C2HF3O2/c21-20(22,23)18-8-4-7-17(13-18)14-24-19-9-11-25(12-10-19)15-16-5-2-1-3-6-16;3-2(4,5)1(6)7/h4,7-8,13,16,19,24H,1-3,5-6,9-12,14-15H2;(H,6,7).
What are the key properties of 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).