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

C38H38F6N6O2 — CID 18687513

IUPAC[2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ncc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3ccccc32)o1
InChIInChI=1S/C38H38F6N6O2/c1-24-45-22-32(52-24)23-50-34-10-6-5-9-33(34)47-36(50)46-29-11-14-48(15-12-29)30-13-16-49(31(21-30)17-25-7-3-2-4-8-25)35(51)26-18-27(37(39,40)41)20-28(19-26)38(42,43)44/h2-10,18-20,22,29-31H,11-17,21,23H2,1H3,(H,46,47)
InChIKeyISPPGYQQOMIXRS-UHFFFAOYSA-N
MW724.75 g/mol
LogP8.21
Rot. Bonds8

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

[2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 18687513) has the molecular formula C38H38F6N6O2 and a molecular weight of 724.75 g/mol. Its IUPAC name is [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID18687513
Molecular FormulaC38H38F6N6O2
Molecular Weight724.75 g/mol
Exact Mass724.30
IUPAC Name[2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ncc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3ccccc32)o1
InChIInChI=1S/C38H38F6N6O2/c1-24-45-22-32(52-24)23-50-34-10-6-5-9-33(34)47-36(50)46-29-11-14-48(15-12-29)30-13-16-49(31(21-30)17-25-7-3-2-4-8-25)35(51)26-18-27(37(39,40)41)20-28(19-26)38(42,43)44/h2-10,18-20,22,29-31H,11-17,21,23H2,1H3,(H,46,47)
InChIKeyISPPGYQQOMIXRS-UHFFFAOYSA-N
XLogP8.21
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 18687513) is [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ncc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3ccccc32)o1.
What is the InChIKey of [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is ISPPGYQQOMIXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N6O2/c1-24-45-22-32(52-24)23-50-34-10-6-5-9-33(34)47-36(50)46-29-11-14-48(15-12-29)30-13-16-49(31(21-30)17-25-7-3-2-4-8-25)35(51)26-18-27(37(39,40)41)20-28(19-26)38(42,43)44/h2-10,18-20,22,29-31H,11-17,21,23H2,1H3,(H,46,47).
What are the key properties of [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 724.75 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-[[1-[(2-methyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18687513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).