N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine

C23H29F3N2O — CID 59125461

IUPACN-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCO[C@@H](c1cc(CNC2CCCNC2c2ccccc2)c(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H29F3N2O/c1-15-12-16(2)19(22(29-3)23(24,25)26)13-18(15)14-28-20-10-7-11-27-21(20)17-8-5-4-6-9-17/h4-6,8-9,12-13,20-22,27-28H,7,10-11,14H2,1-3H3/t20?,21?,22-/m0/s1
InChIKeyQHZKTZJEIWPOJW-HRTMPFAESA-N
MW406.49 g/mol
LogP5.14
Rot. Bonds6

About N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine

N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 59125461) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID59125461
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC NameN-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCO[C@@H](c1cc(CNC2CCCNC2c2ccccc2)c(C)cc1C)C(F)(F)F
InChIInChI=1S/C23H29F3N2O/c1-15-12-16(2)19(22(29-3)23(24,25)26)13-18(15)14-28-20-10-7-11-27-21(20)17-8-5-4-6-9-17/h4-6,8-9,12-13,20-22,27-28H,7,10-11,14H2,1-3H3/t20?,21?,22-/m0/s1
InChIKeyQHZKTZJEIWPOJW-HRTMPFAESA-N
XLogP5.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 59125461) is N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine is CO[C@@H](c1cc(CNC2CCCNC2c2ccccc2)c(C)cc1C)C(F)(F)F.
What is the InChIKey of N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is QHZKTZJEIWPOJW-HRTMPFAESA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-15-12-16(2)19(22(29-3)23(24,25)26)13-18(15)14-28-20-10-7-11-27-21(20)17-8-5-4-6-9-17/h4-6,8-9,12-13,20-22,27-28H,7,10-11,14H2,1-3H3/t20?,21?,22-/m0/s1.
What are the key properties of N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine?
N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 406.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethyl-5-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 59125461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).