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

C23H32F6N2O2 — CID 44536520

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31F3N2.C2HF3O2/c22-21(23,24)20-8-4-7-19(13-20)15-25-14-17-9-11-26(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,25H,1-3,5-6,9-12,14-16H2;(H,6,7)
InChIKeyNZZFWILIECZSQL-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.72
Rot. Bonds6

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

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536520) has the molecular formula C23H32F6N2O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44536520
Molecular FormulaC23H32F6N2O2
Molecular Weight482.51 g/mol
Exact Mass482.24
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31F3N2.C2HF3O2/c22-21(23,24)20-8-4-7-19(13-20)15-25-14-17-9-11-26(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,25H,1-3,5-6,9-12,14-16H2;(H,6,7)
InChIKeyNZZFWILIECZSQL-UHFFFAOYSA-N
XLogP5.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44536520) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is FC(F)(F)c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NZZFWILIECZSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2.C2HF3O2/c22-21(23,24)20-8-4-7-19(13-20)15-25-14-17-9-11-26(12-10-17)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h4,7-8,13,17-18,25H,1-3,5-6,9-12,14-16H2;(H,6,7).
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 482.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).