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[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C32H34F3N5O2 — CID 118391436

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)oc4c3)CC2)cn1
InChIInChI=1S/C32H34F3N5O2/c1-22-2-3-24(19-36-22)21-38-12-10-25(11-13-38)26-6-9-28-29(18-26)42-30(37-28)31(41)40-16-14-39(15-17-40)20-23-4-7-27(8-5-23)32(33,34)35/h2-9,18-19,25H,10-17,20-21H2,1H3
InChIKeyBTEHTDNDBHVFEQ-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.89
Rot. Bonds6

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

[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 118391436) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID118391436
Molecular FormulaC32H34F3N5O2
Molecular Weight577.65 g/mol
Exact Mass577.27
IUPAC Name[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)oc4c3)CC2)cn1
InChIInChI=1S/C32H34F3N5O2/c1-22-2-3-24(19-36-22)21-38-12-10-25(11-13-38)26-6-9-28-29(18-26)42-30(37-28)31(41)40-16-14-39(15-17-40)20-23-4-7-27(8-5-23)32(33,34)35/h2-9,18-19,25H,10-17,20-21H2,1H3
InChIKeyBTEHTDNDBHVFEQ-UHFFFAOYSA-N
XLogP5.89
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 118391436) is [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)oc4c3)CC2)cn1.
What is the InChIKey of [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is BTEHTDNDBHVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-22-2-3-24(19-36-22)21-38-12-10-25(11-13-38)26-6-9-28-29(18-26)42-30(37-28)31(41)40-16-14-39(15-17-40)20-23-4-7-27(8-5-23)32(33,34)35/h2-9,18-19,25H,10-17,20-21H2,1H3.
What are the key properties of [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 577.65 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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