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

C32H33F6N5O2 — CID 18687493

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)nc3ccccc32)o1
InChIInChI=1S/C32H33F6N5O2/c1-20-6-7-26(45-20)19-43-28-5-3-2-4-27(28)40-30(43)39-24-8-12-41(13-9-24)25-10-14-42(15-11-25)29(44)21-16-22(31(33,34)35)18-23(17-21)32(36,37)38/h2-7,16-18,24-25H,8-15,19H2,1H3,(H,39,40)
InChIKeyVKSRPQLCWIRWNX-UHFFFAOYSA-N
MW633.64 g/mol
LogP7.20
Rot. Bonds6

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

[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 18687493) has the molecular formula C32H33F6N5O2 and a molecular weight of 633.64 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID18687493
Molecular FormulaC32H33F6N5O2
Molecular Weight633.64 g/mol
Exact Mass633.25
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)nc3ccccc32)o1
InChIInChI=1S/C32H33F6N5O2/c1-20-6-7-26(45-20)19-43-28-5-3-2-4-27(28)40-30(43)39-24-8-12-41(13-9-24)25-10-14-42(15-11-25)29(44)21-16-22(31(33,34)35)18-23(17-21)32(36,37)38/h2-7,16-18,24-25H,8-15,19H2,1H3,(H,39,40)
InChIKeyVKSRPQLCWIRWNX-UHFFFAOYSA-N
XLogP7.20
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone (CID 18687493) is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone is Cc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)CC3)nc3ccccc32)o1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VKSRPQLCWIRWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N5O2/c1-20-6-7-26(45-20)19-43-28-5-3-2-4-27(28)40-30(43)39-24-8-12-41(13-9-24)25-10-14-42(15-11-25)29(44)21-16-22(31(33,34)35)18-23(17-21)32(36,37)38/h2-7,16-18,24-25H,8-15,19H2,1H3,(H,39,40).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 633.64 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 18687493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).