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

C32H36F3N3O2 — CID 140502338

IUPAC1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C32H36F3N3O2/c1-21-3-6-25(36-32(39)24-9-13-37(2)14-10-24)17-27(21)23-11-15-38(16-12-23)20-22-4-7-26(8-5-22)40-31-19-29(34)28(33)18-30(31)35/h3-8,17-19,23-24H,9-16,20H2,1-2H3,(H,36,39)
InChIKeyQMSRMXKDBRVABF-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.86
Rot. Bonds7

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

1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide (PubChem CID 140502338) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
PubChem CID140502338
Molecular FormulaC32H36F3N3O2
Molecular Weight551.65 g/mol
Exact Mass551.28
IUPAC Name1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C32H36F3N3O2/c1-21-3-6-25(36-32(39)24-9-13-37(2)14-10-24)17-27(21)23-11-15-38(16-12-23)20-22-4-7-26(8-5-22)40-31-19-29(34)28(33)18-30(31)35/h3-8,17-19,23-24H,9-16,20H2,1-2H3,(H,36,39)
InChIKeyQMSRMXKDBRVABF-UHFFFAOYSA-N
XLogP6.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
CID 69217729
N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87737066
N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87738206
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
1-[(4-chlorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45022180
N-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53284727
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide
CID 91805394

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide (CID 140502338) is 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(C)CC2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide?
The InChIKey is QMSRMXKDBRVABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-21-3-6-25(36-32(39)24-9-13-37(2)14-10-24)17-27(21)23-11-15-38(16-12-23)20-22-4-7-26(8-5-22)40-31-19-29(34)28(33)18-30(31)35/h3-8,17-19,23-24H,9-16,20H2,1-2H3,(H,36,39).
What are the key properties of 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide?
1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 140502338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).