[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C32H38F9N3O3 — CID 87924572

IUPAC[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCOCC1CCCC(COC)N1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C32H38F9N3O3/c1-46-19-26-4-3-5-27(20-47-2)43(26)12-10-42-11-13-44(28(18-42)14-21-6-8-23(9-7-21)30(33,34)35)29(45)22-15-24(31(36,37)38)17-25(16-22)32(39,40)41/h6-9,15-17,26-28H,3-5,10-14,18-20H2,1-2H3/t26?,27?,28-/m1/s1
InChIKeyYULYCCFLCUHXIG-KGRUDDIFSA-N
MW683.66 g/mol
LogP6.63
Rot. Bonds10

About [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 87924572) has the molecular formula C32H38F9N3O3 and a molecular weight of 683.66 g/mol. Its IUPAC name is [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID87924572
Molecular FormulaC32H38F9N3O3
Molecular Weight683.66 g/mol
Exact Mass683.28
IUPAC Name[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCOCC1CCCC(COC)N1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C32H38F9N3O3/c1-46-19-26-4-3-5-27(20-47-2)43(26)12-10-42-11-13-44(28(18-42)14-21-6-8-23(9-7-21)30(33,34)35)29(45)22-15-24(31(36,37)38)17-25(16-22)32(39,40)41/h6-9,15-17,26-28H,3-5,10-14,18-20H2,1-2H3/t26?,27?,28-/m1/s1
InChIKeyYULYCCFLCUHXIG-KGRUDDIFSA-N
XLogP6.63
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 87924572) is [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is COCC1CCCC(COC)N1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is YULYCCFLCUHXIG-KGRUDDIFSA-N. The full InChI is InChI=1S/C32H38F9N3O3/c1-46-19-26-4-3-5-27(20-47-2)43(26)12-10-42-11-13-44(28(18-42)14-21-6-8-23(9-7-21)30(33,34)35)29(45)22-15-24(31(36,37)38)17-25(16-22)32(39,40)41/h6-9,15-17,26-28H,3-5,10-14,18-20H2,1-2H3/t26?,27?,28-/m1/s1.
What are the key properties of [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 683.66 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[2,6-bis(methoxymethyl)piperidin-1-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87924572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).