N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine

C28H33FN2 — CID 10645590

IUPACN-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCN(CCC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33FN2/c1-30(28(25-8-4-2-5-9-25)26-10-6-3-7-11-26)19-16-23-17-20-31(21-18-23)22-24-12-14-27(29)15-13-24/h2-15,23,28H,16-22H2,1H3
InChIKeyXECVUVIVFRIMFV-UHFFFAOYSA-N
MW416.58 g/mol
LogP6.15
Rot. Bonds8

About N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine

N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (PubChem CID 10645590) has the molecular formula C28H33FN2 and a molecular weight of 416.58 g/mol. Its IUPAC name is N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
PubChem CID10645590
Molecular FormulaC28H33FN2
Molecular Weight416.58 g/mol
Exact Mass416.26
IUPAC NameN-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
SMILESCN(CCC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33FN2/c1-30(28(25-8-4-2-5-9-25)26-10-6-3-7-11-26)19-16-23-17-20-31(21-18-23)22-24-12-14-27(29)15-13-24/h2-15,23,28H,16-22H2,1H3
InChIKeyXECVUVIVFRIMFV-UHFFFAOYSA-N
XLogP6.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The IUPAC name of N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine (CID 10645590) is N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is CN(CCC1CCN(Cc2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
The InChIKey is XECVUVIVFRIMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2/c1-30(28(25-8-4-2-5-9-25)26-10-6-3-7-11-26)19-16-23-17-20-31(21-18-23)22-24-12-14-27(29)15-13-24/h2-15,23,28H,16-22H2,1H3.
What are the key properties of N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine?
N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine has a molecular weight of 416.58 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 10645590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).