[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C37H43F6N5O2 — CID 10417330

IUPAC[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(O)c(CN2CCC(N3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)CC2)n1
InChIInChI=1S/C37H43F6N5O2/c1-25-7-8-34(49)33(44-25)24-45-12-9-30(10-13-45)46-15-17-47(18-16-46)31-11-14-48(32(23-31)19-26-5-3-2-4-6-26)35(50)27-20-28(36(38,39)40)22-29(21-27)37(41,42)43/h2-8,20-22,30-32,49H,9-19,23-24H2,1H3
InChIKeyDNJFYGPLJGHADF-UHFFFAOYSA-N
MW703.77 g/mol
LogP6.63
Rot. Bonds7

About [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 10417330) has the molecular formula C37H43F6N5O2 and a molecular weight of 703.77 g/mol. Its IUPAC name is [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID10417330
Molecular FormulaC37H43F6N5O2
Molecular Weight703.77 g/mol
Exact Mass703.33
IUPAC Name[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(O)c(CN2CCC(N3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)CC2)n1
InChIInChI=1S/C37H43F6N5O2/c1-25-7-8-34(49)33(44-25)24-45-12-9-30(10-13-45)46-15-17-47(18-16-46)31-11-14-48(32(23-31)19-26-5-3-2-4-6-26)35(50)27-20-28(36(38,39)40)22-29(21-27)37(41,42)43/h2-8,20-22,30-32,49H,9-19,23-24H2,1H3
InChIKeyDNJFYGPLJGHADF-UHFFFAOYSA-N
XLogP6.63
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 10417330) is [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ccc(O)c(CN2CCC(N3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)CC2)n1.
What is the InChIKey of [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is DNJFYGPLJGHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F6N5O2/c1-25-7-8-34(49)33(44-25)24-45-12-9-30(10-13-45)46-15-17-47(18-16-46)31-11-14-48(32(23-31)19-26-5-3-2-4-6-26)35(50)27-20-28(36(38,39)40)22-29(21-27)37(41,42)43/h2-8,20-22,30-32,49H,9-19,23-24H2,1H3.
What are the key properties of [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 703.77 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperidin-4-yl]piperazin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10417330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).