N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine

C21H23F5N2 — CID 70804049

IUPACN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine
SMILESFCc1cc(CNCC2CNCC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F5N2/c22-10-14-7-15(9-18(8-14)21(24,25)26)11-28-13-17-12-27-6-5-20(17)16-1-3-19(23)4-2-16/h1-4,7-9,17,20,27-28H,5-6,10-13H2/t17?,20-/m0/s1
InChIKeyZZBQXNWYNCGQHI-OZBJMMHXSA-N
MW398.42 g/mol
LogP4.80
Rot. Bonds6

About N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine

N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine (PubChem CID 70804049) has the molecular formula C21H23F5N2 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine
PubChem CID70804049
Molecular FormulaC21H23F5N2
Molecular Weight398.42 g/mol
Exact Mass398.18
IUPAC NameN-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine
SMILESFCc1cc(CNCC2CNCC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F5N2/c22-10-14-7-15(9-18(8-14)21(24,25)26)11-28-13-17-12-27-6-5-20(17)16-1-3-19(23)4-2-16/h1-4,7-9,17,20,27-28H,5-6,10-13H2/t17?,20-/m0/s1
InChIKeyZZBQXNWYNCGQHI-OZBJMMHXSA-N
XLogP4.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine?
The IUPAC name of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine (CID 70804049) is N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine.
What is the SMILES notation for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine?
The canonical SMILES for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine is FCc1cc(CNCC2CNCC[C@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine?
The InChIKey is ZZBQXNWYNCGQHI-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H23F5N2/c22-10-14-7-15(9-18(8-14)21(24,25)26)11-28-13-17-12-27-6-5-20(17)16-1-3-19(23)4-2-16/h1-4,7-9,17,20,27-28H,5-6,10-13H2/t17?,20-/m0/s1.
What are the key properties of N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine?
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine has a molecular weight of 398.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-1-[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methanamine is sourced from PubChem (CID 70804049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).