2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole

C28H35F3N6O2 — CID 59395988

IUPAC2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N6O2/c1-4-22-18-36(26-10-9-25(32-19(26)2)27-34-33-20(3)38-27)15-16-37(22)23-11-13-35(14-12-23)17-21-5-7-24(8-6-21)39-28(29,30)31/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1
InChIKeyRFYWESOIWFDGPQ-QFIPXVFZSA-N
MW544.62 g/mol
LogP5.21
Rot. Bonds7

About 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole

2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 59395988) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole
PubChem CID59395988
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC Name2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole
SMILESCC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H35F3N6O2/c1-4-22-18-36(26-10-9-25(32-19(26)2)27-34-33-20(3)38-27)15-16-37(22)23-11-13-35(14-12-23)17-21-5-7-24(8-6-21)39-28(29,30)31/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1
InChIKeyRFYWESOIWFDGPQ-QFIPXVFZSA-N
XLogP5.21
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole (CID 59395988) is 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole is CC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is RFYWESOIWFDGPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-4-22-18-36(26-10-9-25(32-19(26)2)27-34-33-20(3)38-27)15-16-37(22)23-11-13-35(14-12-23)17-21-5-7-24(8-6-21)39-28(29,30)31/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole?
2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 544.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methyl-2-pyridinyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 59395988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).