(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine

C31H33F7N2 — CID 11844467

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine
SMILESCC(CC(CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C31H33F7N2/c1-21(40-13-11-25(12-14-40)23-5-3-2-4-6-23)15-26(24-7-9-29(32)10-8-24)20-39-19-22-16-27(30(33,34)35)18-28(17-22)31(36,37)38/h2-10,16-18,21,25-26,39H,11-15,19-20H2,1H3
InChIKeyXJETUGVIFZBZDZ-UHFFFAOYSA-N
MW566.61 g/mol
LogP8.39
Rot. Bonds9

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine (PubChem CID 11844467) has the molecular formula C31H33F7N2 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine
PubChem CID11844467
Molecular FormulaC31H33F7N2
Molecular Weight566.61 g/mol
Exact Mass566.25
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine
SMILESCC(CC(CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C31H33F7N2/c1-21(40-13-11-25(12-14-40)23-5-3-2-4-6-23)15-26(24-7-9-29(32)10-8-24)20-39-19-22-16-27(30(33,34)35)18-28(17-22)31(36,37)38/h2-10,16-18,21,25-26,39H,11-15,19-20H2,1H3
InChIKeyXJETUGVIFZBZDZ-UHFFFAOYSA-N
XLogP8.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine (CID 11844467) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine is CC(CC(CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine?
The InChIKey is XJETUGVIFZBZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7N2/c1-21(40-13-11-25(12-14-40)23-5-3-2-4-6-23)15-26(24-7-9-29(32)10-8-24)20-39-19-22-16-27(30(33,34)35)18-28(17-22)31(36,37)38/h2-10,16-18,21,25-26,39H,11-15,19-20H2,1H3.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine has a molecular weight of 566.61 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)pentan-1-amine is sourced from PubChem (CID 11844467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).