[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C33H36F3N5O2 — CID 118378645

IUPAC[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCC(c3ccc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C33H36F3N5O2/c1-43-31-9-4-24(20-37-31)22-39-12-10-25(11-13-39)26-5-6-27-19-30(38-29(27)18-26)32(42)41-16-14-40(15-17-41)21-23-2-7-28(8-3-23)33(34,35)36/h2-9,18-20,25,38H,10-17,21-22H2,1H3
InChIKeyZCYKYTZUJGIDGU-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.93
Rot. Bonds7

About [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 118378645) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID118378645
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC Name[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN2CCC(c3ccc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1
InChIInChI=1S/C33H36F3N5O2/c1-43-31-9-4-24(20-37-31)22-39-12-10-25(11-13-39)26-5-6-27-19-30(38-29(27)18-26)32(42)41-16-14-40(15-17-41)21-23-2-7-28(8-3-23)33(34,35)36/h2-9,18-20,25,38H,10-17,21-22H2,1H3
InChIKeyZCYKYTZUJGIDGU-UHFFFAOYSA-N
XLogP5.93
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 118378645) is [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCC(c3ccc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1.
What is the InChIKey of [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ZCYKYTZUJGIDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-43-31-9-4-24(20-37-31)22-39-12-10-25(11-13-39)26-5-6-27-19-30(38-29(27)18-26)32(42)41-16-14-40(15-17-41)21-23-2-7-28(8-3-23)33(34,35)36/h2-9,18-20,25,38H,10-17,21-22H2,1H3.
What are the key properties of [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 591.68 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1H-indol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118378645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).