N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid

C30H35F3N2O3 — CID 44535993

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O.C2HF3O2/c1-31-27-14-12-24(13-15-27)22-30-18-16-23(17-19-30)20-29-21-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26;3-2(4,5)1(6)7/h2-15,23,28-29H,16-22H2,1H3;(H,6,7)
InChIKeyLNLPFNXHWDMFNT-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.96
Rot. Bonds9

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535993) has the molecular formula C30H35F3N2O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid
PubChem CID44535993
Molecular FormulaC30H35F3N2O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N2O.C2HF3O2/c1-31-27-14-12-24(13-15-27)22-30-18-16-23(17-19-30)20-29-21-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26;3-2(4,5)1(6)7/h2-15,23,28-29H,16-22H2,1H3;(H,6,7)
InChIKeyLNLPFNXHWDMFNT-UHFFFAOYSA-N
XLogP5.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid (CID 44535993) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LNLPFNXHWDMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O.C2HF3O2/c1-31-27-14-12-24(13-15-27)22-30-18-16-23(17-19-30)20-29-21-28(25-8-4-2-5-9-25)26-10-6-3-7-11-26;3-2(4,5)1(6)7/h2-15,23,28-29H,16-22H2,1H3;(H,6,7).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 528.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,2-diphenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).