4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide

C31H36F3N4O2+ — CID 91805394

IUPAC4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide
SMILESCc1ccccc1C1CC[N+](Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)(C(=O)NN2CCN(C)CC2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-22-5-3-4-6-26(22)24-11-17-38(18-12-24,31(39)35-37-15-13-36(2)14-16-37)21-23-7-9-25(10-8-23)40-30-20-28(33)27(32)19-29(30)34/h3-10,19-20,24H,11-18,21H2,1-2H3/p+1
InChIKeyQRGMABVVMZNDAQ-UHFFFAOYSA-O
MW553.65 g/mol
LogP5.97
Rot. Bonds6

About 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide

4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide (PubChem CID 91805394) has the molecular formula C31H36F3N4O2+ and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide
PubChem CID91805394
Molecular FormulaC31H36F3N4O2+
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Name4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide
SMILESCc1ccccc1C1CC[N+](Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)(C(=O)NN2CCN(C)CC2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-22-5-3-4-6-26(22)24-11-17-38(18-12-24,31(39)35-37-15-13-36(2)14-16-37)21-23-7-9-25(10-8-23)40-30-20-28(33)27(32)19-29(30)34/h3-10,19-20,24H,11-18,21H2,1-2H3/p+1
InChIKeyQRGMABVVMZNDAQ-UHFFFAOYSA-O
XLogP5.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide?
The IUPAC name of 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide (CID 91805394) is 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide.
What is the SMILES notation for 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide?
The canonical SMILES for 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide is Cc1ccccc1C1CC[N+](Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)(C(=O)NN2CCN(C)CC2)CC1.
What is the InChIKey of 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide?
The InChIKey is QRGMABVVMZNDAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F3N4O2/c1-22-5-3-4-6-26(22)24-11-17-38(18-12-24,31(39)35-37-15-13-36(2)14-16-37)21-23-7-9-25(10-8-23)40-30-20-28(33)27(32)19-29(30)34/h3-10,19-20,24H,11-18,21H2,1-2H3/p+1.
What are the key properties of 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide?
4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide is sourced from PubChem (CID 91805394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).