[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

C33H36F6N4O2 — CID 173167348

IUPAC[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCC1CN(CCN2CCN(C(=O)c3cc(-c4ccncc4)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(F)(F)F)cc3)C2)CC(C)O1
InChIInChI=1S/C33H36F6N4O2/c1-22-19-42(20-23(2)45-22)12-11-41-13-14-43(30(21-41)15-24-3-5-28(6-4-24)32(34,35)36)31(44)27-16-26(25-7-9-40-10-8-25)17-29(18-27)33(37,38)39/h3-10,16-18,22-23,30H,11-15,19-21H2,1-2H3/t22?,23?,30-/m1/s1
InChIKeyIQENWFMRAHHYJL-GRNKHODPSA-N
MW634.67 g/mol
LogP6.26
Rot. Bonds7

About [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 173167348) has the molecular formula C33H36F6N4O2 and a molecular weight of 634.67 g/mol. Its IUPAC name is [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
PubChem CID173167348
Molecular FormulaC33H36F6N4O2
Molecular Weight634.67 g/mol
Exact Mass634.27
IUPAC Name[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone
SMILESCC1CN(CCN2CCN(C(=O)c3cc(-c4ccncc4)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(F)(F)F)cc3)C2)CC(C)O1
InChIInChI=1S/C33H36F6N4O2/c1-22-19-42(20-23(2)45-22)12-11-41-13-14-43(30(21-41)15-24-3-5-28(6-4-24)32(34,35)36)31(44)27-16-26(25-7-9-40-10-8-25)17-29(18-27)33(37,38)39/h3-10,16-18,22-23,30H,11-15,19-21H2,1-2H3/t22?,23?,30-/m1/s1
InChIKeyIQENWFMRAHHYJL-GRNKHODPSA-N
XLogP6.26
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone (CID 173167348) is [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is CC1CN(CCN2CCN(C(=O)c3cc(-c4ccncc4)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(F)(F)F)cc3)C2)CC(C)O1.
What is the InChIKey of [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is IQENWFMRAHHYJL-GRNKHODPSA-N. The full InChI is InChI=1S/C33H36F6N4O2/c1-22-19-42(20-23(2)45-22)12-11-41-13-14-43(30(21-41)15-24-3-5-28(6-4-24)32(34,35)36)31(44)27-16-26(25-7-9-40-10-8-25)17-29(18-27)33(37,38)39/h3-10,16-18,22-23,30H,11-15,19-21H2,1-2H3/t22?,23?,30-/m1/s1.
What are the key properties of [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 634.67 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-pyridin-4-yl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 173167348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).