1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

C30H35F3N4O — CID 24785979

IUPAC1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESCN1CCN(c2cc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C30H35F3N4O/c1-36-13-15-37(16-14-36)28-20-24(7-10-35-28)25-17-23(18-27(19-25)30(31,32)33)21-38-22-29(8-11-34-12-9-29)26-5-3-2-4-6-26/h2-7,10,17-20,34H,8-9,11-16,21-22H2,1H3
InChIKeyBLGKIASYPADNOE-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.36
Rot. Bonds7

About 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (PubChem CID 24785979) has the molecular formula C30H35F3N4O and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
PubChem CID24785979
Molecular FormulaC30H35F3N4O
Molecular Weight524.63 g/mol
Exact Mass524.28
IUPAC Name1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESCN1CCN(c2cc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)ccn2)CC1
InChIInChI=1S/C30H35F3N4O/c1-36-13-15-37(16-14-36)28-20-24(7-10-35-28)25-17-23(18-27(19-25)30(31,32)33)21-38-22-29(8-11-34-12-9-29)26-5-3-2-4-6-26/h2-7,10,17-20,34H,8-9,11-16,21-22H2,1H3
InChIKeyBLGKIASYPADNOE-UHFFFAOYSA-N
XLogP5.36
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The IUPAC name of 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (CID 24785979) is 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is CN1CCN(c2cc(-c3cc(COCC4(c5ccccc5)CCNCC4)cc(C(F)(F)F)c3)ccn2)CC1.
What is the InChIKey of 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The InChIKey is BLGKIASYPADNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O/c1-36-13-15-37(16-14-36)28-20-24(7-10-35-28)25-17-23(18-27(19-25)30(31,32)33)21-38-22-29(8-11-34-12-9-29)26-5-3-2-4-6-26/h2-7,10,17-20,34H,8-9,11-16,21-22H2,1H3.
What are the key properties of 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine has a molecular weight of 524.63 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 24785979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).