1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine

C24H31F3N4O — CID 24800577

IUPAC1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1
InChIInChI=1S/C24H31F3N4O/c1-30-11-13-31(14-12-30)22-16-20(24(25,26)27)15-21(29-22)17-32-18-23(7-9-28-10-8-23)19-5-3-2-4-6-19/h2-6,15-16,28H,7-14,17-18H2,1H3
InChIKeyYXYOQVJTKQKSTM-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.69
Rot. Bonds6

About 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine

1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24800577) has the molecular formula C24H31F3N4O and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24800577
Molecular FormulaC24H31F3N4O
Molecular Weight448.53 g/mol
Exact Mass448.24
IUPAC Name1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1
InChIInChI=1S/C24H31F3N4O/c1-30-11-13-31(14-12-30)22-16-20(24(25,26)27)15-21(29-22)17-32-18-23(7-9-28-10-8-23)19-5-3-2-4-6-19/h2-6,15-16,28H,7-14,17-18H2,1H3
InChIKeyYXYOQVJTKQKSTM-UHFFFAOYSA-N
XLogP3.69
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24800577) is 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine is CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1.
What is the InChIKey of 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is YXYOQVJTKQKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O/c1-30-11-13-31(14-12-30)22-16-20(24(25,26)27)15-21(29-22)17-32-18-23(7-9-28-10-8-23)19-5-3-2-4-6-19/h2-6,15-16,28H,7-14,17-18H2,1H3.
What are the key properties of 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 448.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[(4-phenylpiperidin-4-yl)methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24800577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).