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

C31H33F7N2 — CID 11844332

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine
SMILESCC(CN1CCC(c2ccccc2)CC1)[C@H](CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C31H33F7N2/c1-21(20-40-13-11-24(12-14-40)23-5-3-2-4-6-23)29(25-7-9-28(32)10-8-25)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,24,29,39H,11-14,18-20H2,1H3/t21?,29-/m0/s1
InChIKeySEUASQXSMHDBLG-TXMUIZFDSA-N
MW566.61 g/mol
LogP8.25
Rot. Bonds9

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

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine (PubChem CID 11844332) 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)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine
PubChem CID11844332
Molecular FormulaC31H33F7N2
Molecular Weight566.61 g/mol
Exact Mass566.25
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine
SMILESCC(CN1CCC(c2ccccc2)CC1)[C@H](CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C31H33F7N2/c1-21(20-40-13-11-24(12-14-40)23-5-3-2-4-6-23)29(25-7-9-28(32)10-8-25)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,24,29,39H,11-14,18-20H2,1H3/t21?,29-/m0/s1
InChIKeySEUASQXSMHDBLG-TXMUIZFDSA-N
XLogP8.25
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 ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine (CID 11844332) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine is CC(CN1CCC(c2ccccc2)CC1)[C@H](CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine?
The InChIKey is SEUASQXSMHDBLG-TXMUIZFDSA-N. The full InChI is InChI=1S/C31H33F7N2/c1-21(20-40-13-11-24(12-14-40)23-5-3-2-4-6-23)29(25-7-9-28(32)10-8-25)19-39-18-22-15-26(30(33,34)35)17-27(16-22)31(36,37)38/h2-10,15-17,21,24,29,39H,11-14,18-20H2,1H3/t21?,29-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine has a molecular weight of 566.61 g/mol, XLogP of 8.25, 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)-3-methyl-4-(4-phenylpiperidin-1-yl)butan-1-amine is sourced from PubChem (CID 11844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).