[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C29H36F3N5O2 — CID 89301946

IUPAC[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILES[H]/N=C/C=C\N(C)c1ccc(CN2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C29H36F3N5O2/c1-34-17-19-37(20-18-34)27(38)28(39-26-11-7-24(8-12-26)29(30,31)32)13-3-16-36(22-28)21-23-5-9-25(10-6-23)35(2)15-4-14-33/h4-12,14-15,33H,3,13,16-22H2,1-2H3/b15-4-,33-14+
InChIKeyMJYIJNWHDAOXPN-HOKZJVEDSA-N
MW543.63 g/mol
LogP4.49
Rot. Bonds8

About [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89301946) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID89301946
Molecular FormulaC29H36F3N5O2
Molecular Weight543.63 g/mol
Exact Mass543.28
IUPAC Name[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILES[H]/N=C/C=C\N(C)c1ccc(CN2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C29H36F3N5O2/c1-34-17-19-37(20-18-34)27(38)28(39-26-11-7-24(8-12-26)29(30,31)32)13-3-16-36(22-28)21-23-5-9-25(10-6-23)35(2)15-4-14-33/h4-12,14-15,33H,3,13,16-22H2,1-2H3/b15-4-,33-14+
InChIKeyMJYIJNWHDAOXPN-HOKZJVEDSA-N
XLogP4.49
TPSA63.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 89301946) is [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is [H]/N=C/C=C\N(C)c1ccc(CN2CCCC(Oc3ccc(C(F)(F)F)cc3)(C(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MJYIJNWHDAOXPN-HOKZJVEDSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-34-17-19-37(20-18-34)27(38)28(39-26-11-7-24(8-12-26)29(30,31)32)13-3-16-36(22-28)21-23-5-9-25(10-6-23)35(2)15-4-14-33/h4-12,14-15,33H,3,13,16-22H2,1-2H3/b15-4-,33-14+.
What are the key properties of [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 543.63 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[[(Z)-3-iminoprop-1-enyl]-methylamino]phenyl]methyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89301946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).