1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C32H33F3N4O3 — CID 18546808

IUPAC1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C(F)(F)F)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C32H33F3N4O3/c1-40-29-18-25(19-30(41-2)31(29)42-3)28-17-23(9-11-37-28)21-39-14-12-38(13-15-39)20-22-8-10-36-27(16-22)24-4-6-26(7-5-24)32(33,34)35/h4-11,16-19H,12-15,20-21H2,1-3H3
InChIKeyVLYIDZMKNJJKCV-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.17
Rot. Bonds9

About 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 18546808) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
PubChem CID18546808
Molecular FormulaC32H33F3N4O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
SMILESCOc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C(F)(F)F)cc5)c4)CC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C32H33F3N4O3/c1-40-29-18-25(19-30(41-2)31(29)42-3)28-17-23(9-11-37-28)21-39-14-12-38(13-15-39)20-22-8-10-36-27(16-22)24-4-6-26(7-5-24)32(33,34)35/h4-11,16-19H,12-15,20-21H2,1-3H3
InChIKeyVLYIDZMKNJJKCV-UHFFFAOYSA-N
XLogP6.17
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The IUPAC name of 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 18546808) is 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.
What is the SMILES notation for 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The canonical SMILES for 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(Cc4ccnc(-c5ccc(C(F)(F)F)cc5)c4)CC3)ccn2)cc(OC)c1OC.
What is the InChIKey of 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
The InChIKey is VLYIDZMKNJJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-40-29-18-25(19-30(41-2)31(29)42-3)28-17-23(9-11-37-28)21-39-14-12-38(13-15-39)20-22-8-10-36-27(16-22)24-4-6-26(7-5-24)32(33,34)35/h4-11,16-19H,12-15,20-21H2,1-3H3.
What are the key properties of 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?
1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 578.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 18546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).