[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C37H36F6N6O2 — CID 15513285

IUPAC[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ncc(Cn2c(N3CCN([C@H]4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H](Cc5ccccc5)C4)CC3)nc3ccccc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-24-44-22-31(51-24)23-49-33-10-6-5-9-32(33)45-35(49)47-15-13-46(14-16-47)29-11-12-48(30(21-29)17-25-7-3-2-4-8-25)34(50)26-18-27(36(38,39)40)20-28(19-26)37(41,42)43/h2-10,18-20,22,29-30H,11-17,21,23H2,1H3/t29-,30-/m0/s1
InChIKeySWUUJVRQDQMXGB-KYJUHHDHSA-N
MW710.72 g/mol
LogP7.46
Rot. Bonds7

About [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 15513285) has the molecular formula C37H36F6N6O2 and a molecular weight of 710.72 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID15513285
Molecular FormulaC37H36F6N6O2
Molecular Weight710.72 g/mol
Exact Mass710.28
IUPAC Name[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ncc(Cn2c(N3CCN([C@H]4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H](Cc5ccccc5)C4)CC3)nc3ccccc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-24-44-22-31(51-24)23-49-33-10-6-5-9-32(33)45-35(49)47-15-13-46(14-16-47)29-11-12-48(30(21-29)17-25-7-3-2-4-8-25)34(50)26-18-27(36(38,39)40)20-28(19-26)37(41,42)43/h2-10,18-20,22,29-30H,11-17,21,23H2,1H3/t29-,30-/m0/s1
InChIKeySWUUJVRQDQMXGB-KYJUHHDHSA-N
XLogP7.46
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 15513285) is [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ncc(Cn2c(N3CCN([C@H]4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H](Cc5ccccc5)C4)CC3)nc3ccccc32)o1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is SWUUJVRQDQMXGB-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H36F6N6O2/c1-24-44-22-31(51-24)23-49-33-10-6-5-9-32(33)45-35(49)47-15-13-46(14-16-47)29-11-12-48(30(21-29)17-25-7-3-2-4-8-25)34(50)26-18-27(36(38,39)40)20-28(19-26)37(41,42)43/h2-10,18-20,22,29-30H,11-17,21,23H2,1H3/t29-,30-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 710.72 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[4-[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 15513285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).