4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine

C41H52F3N7O — CID 69120200

IUPAC4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(CN2CCN(CCc3ccccc3)CC2)cn1.c1ccc(CCN2CCN(Cc3ccc(N4CCOCC4)nc3)CC2)cc1
InChIInChI=1S/C22H30N4O.C19H22F3N3/c1-2-4-20(5-3-1)8-9-24-10-12-25(13-11-24)19-21-6-7-22(23-18-21)26-14-16-27-17-15-26;20-19(21,22)18-7-6-17(14-23-18)15-25-12-10-24(11-13-25)9-8-16-4-2-1-3-5-16/h1-7,18H,8-17,19H2;1-7,14H,8-13,15H2
InChIKeyPKRRKQBVZKMVTR-UHFFFAOYSA-N
MW715.91 g/mol
LogP5.74
Rot. Bonds11

About 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine

4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine (PubChem CID 69120200) has the molecular formula C41H52F3N7O and a molecular weight of 715.91 g/mol. Its IUPAC name is 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine.

Molecular Properties

Compound Name4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
PubChem CID69120200
Molecular FormulaC41H52F3N7O
Molecular Weight715.91 g/mol
Exact Mass715.42
IUPAC Name4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(CN2CCN(CCc3ccccc3)CC2)cn1.c1ccc(CCN2CCN(Cc3ccc(N4CCOCC4)nc3)CC2)cc1
InChIInChI=1S/C22H30N4O.C19H22F3N3/c1-2-4-20(5-3-1)8-9-24-10-12-25(13-11-24)19-21-6-7-22(23-18-21)26-14-16-27-17-15-26;20-19(21,22)18-7-6-17(14-23-18)15-25-12-10-24(11-13-25)9-8-16-4-2-1-3-5-16/h1-7,18H,8-17,19H2;1-7,14H,8-13,15H2
InChIKeyPKRRKQBVZKMVTR-UHFFFAOYSA-N
XLogP5.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine?
The IUPAC name of 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine (CID 69120200) is 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine.
What is the SMILES notation for 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine?
The canonical SMILES for 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine is FC(F)(F)c1ccc(CN2CCN(CCc3ccccc3)CC2)cn1.c1ccc(CCN2CCN(Cc3ccc(N4CCOCC4)nc3)CC2)cc1.
What is the InChIKey of 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine?
The InChIKey is PKRRKQBVZKMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.C19H22F3N3/c1-2-4-20(5-3-1)8-9-24-10-12-25(13-11-24)19-21-6-7-22(23-18-21)26-14-16-27-17-15-26;20-19(21,22)18-7-6-17(14-23-18)15-25-12-10-24(11-13-25)9-8-16-4-2-1-3-5-16/h1-7,18H,8-17,19H2;1-7,14H,8-13,15H2.
What are the key properties of 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine?
4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine has a molecular weight of 715.91 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine;1-(2-phenylethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine is sourced from PubChem (CID 69120200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).