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

C29H37F3N6O2 — CID 148629607

IUPAC2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole
SMILESCCC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H37F3N6O2/c1-4-5-24-19-37(27-11-10-26(33-20(27)2)28-35-34-21(3)39-28)16-17-38(24)23-12-14-36(15-13-23)18-22-6-8-25(9-7-22)40-29(30,31)32/h6-11,23-24H,4-5,12-19H2,1-3H3/t24-/m0/s1
InChIKeyNHWWHHBYBYEQIY-DEOSSOPVSA-N
MW558.65 g/mol
LogP5.60
Rot. Bonds8

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

2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 148629607) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole
PubChem CID148629607
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole
SMILESCCC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H37F3N6O2/c1-4-5-24-19-37(27-11-10-26(33-20(27)2)28-35-34-21(3)39-28)16-17-38(24)23-12-14-36(15-13-23)18-22-6-8-25(9-7-22)40-29(30,31)32/h6-11,23-24H,4-5,12-19H2,1-3H3/t24-/m0/s1
InChIKeyNHWWHHBYBYEQIY-DEOSSOPVSA-N
XLogP5.60
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole (CID 148629607) is 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole is CCC[C@H]1CN(c2ccc(-c3nnc(C)o3)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is NHWWHHBYBYEQIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-4-5-24-19-37(27-11-10-26(33-20(27)2)28-35-34-21(3)39-28)16-17-38(24)23-12-14-36(15-13-23)18-22-6-8-25(9-7-22)40-29(30,31)32/h6-11,23-24H,4-5,12-19H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole?
2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 558.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-methyl-5-[(3S)-3-propyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 148629607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).