N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide

C31H35F3N4O2 — CID 87737066

IUPACN-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
SMILESCc1ccc(N(C=O)N2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-22-3-6-25(38(21-39)37-15-13-35(2)14-16-37)17-27(22)24-9-11-36(12-10-24)20-23-4-7-26(8-5-23)40-31-19-29(33)28(32)18-30(31)34/h3-8,17-19,21,24H,9-16,20H2,1-2H3
InChIKeyFJUPFIWTUCBSNC-UHFFFAOYSA-N
MW552.64 g/mol
LogP5.71
Rot. Bonds8

About N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide

N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide (PubChem CID 87737066) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
PubChem CID87737066
Molecular FormulaC31H35F3N4O2
Molecular Weight552.64 g/mol
Exact Mass552.27
IUPAC NameN-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
SMILESCc1ccc(N(C=O)N2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C31H35F3N4O2/c1-22-3-6-25(38(21-39)37-15-13-35(2)14-16-37)17-27(22)24-9-11-36(12-10-24)20-23-4-7-26(8-5-23)40-31-19-29(33)28(32)18-30(31)34/h3-8,17-19,21,24H,9-16,20H2,1-2H3
InChIKeyFJUPFIWTUCBSNC-UHFFFAOYSA-N
XLogP5.71
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The IUPAC name of N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide (CID 87737066) is N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide is Cc1ccc(N(C=O)N2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The InChIKey is FJUPFIWTUCBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O2/c1-22-3-6-25(38(21-39)37-15-13-35(2)14-16-37)17-27(22)24-9-11-36(12-10-24)20-23-4-7-26(8-5-23)40-31-19-29(33)28(32)18-30(31)34/h3-8,17-19,21,24H,9-16,20H2,1-2H3.
What are the key properties of N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide has a molecular weight of 552.64 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide is sourced from PubChem (CID 87737066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).