(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine

C31H33FN2 — CID 59178506

IUPAC(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCC1CN(Cc2cccc(F)c2)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C31H33FN2/c1-23(29-16-8-13-26-12-5-6-15-31(26)29)33-20-27-22-34(21-24-9-7-14-28(32)19-24)18-17-30(27)25-10-3-2-4-11-25/h2-16,19,23,27,30,33H,17-18,20-22H2,1H3/t23-,27?,30?/m1/s1
InChIKeyQVHNLLSPVUDREE-ZIPJHTSOSA-N
MW452.62 g/mol
LogP6.94
Rot. Bonds7

About (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine

(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 59178506) has the molecular formula C31H33FN2 and a molecular weight of 452.62 g/mol. Its IUPAC name is (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID59178506
Molecular FormulaC31H33FN2
Molecular Weight452.62 g/mol
Exact Mass452.26
IUPAC Name(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCC1CN(Cc2cccc(F)c2)CCC1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C31H33FN2/c1-23(29-16-8-13-26-12-5-6-15-31(26)29)33-20-27-22-34(21-24-9-7-14-28(32)19-24)18-17-30(27)25-10-3-2-4-11-25/h2-16,19,23,27,30,33H,17-18,20-22H2,1H3/t23-,27?,30?/m1/s1
InChIKeyQVHNLLSPVUDREE-ZIPJHTSOSA-N
XLogP6.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine (CID 59178506) is (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine is C[C@@H](NCC1CN(Cc2cccc(F)c2)CCC1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is QVHNLLSPVUDREE-ZIPJHTSOSA-N. The full InChI is InChI=1S/C31H33FN2/c1-23(29-16-8-13-26-12-5-6-15-31(26)29)33-20-27-22-34(21-24-9-7-14-28(32)19-24)18-17-30(27)25-10-3-2-4-11-25/h2-16,19,23,27,30,33H,17-18,20-22H2,1H3/t23-,27?,30?/m1/s1.
What are the key properties of (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 452.62 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[1-[(3-fluorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 59178506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).