N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine

C33H36ClF3N4O4 — CID 170696458

IUPACN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNCCOC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C33H36ClF3N4O4/c1-42-16-14-38-19-22-9-8-21(18-28(22)44-3)31-30(34)25(12-13-40-31)24-6-5-7-26(29(24)33(35,36)37)27-11-10-23(32(41-27)45-4)20-39-15-17-43-2/h5-13,18,38-39H,14-17,19-20H2,1-4H3
InChIKeyBFSTUTOHIXKOQI-UHFFFAOYSA-N
MW645.12 g/mol
LogP6.64
Rot. Bonds15

About N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine

N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine (PubChem CID 170696458) has the molecular formula C33H36ClF3N4O4 and a molecular weight of 645.12 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine
PubChem CID170696458
Molecular FormulaC33H36ClF3N4O4
Molecular Weight645.12 g/mol
Exact Mass644.24
IUPAC NameN-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNCCOC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C33H36ClF3N4O4/c1-42-16-14-38-19-22-9-8-21(18-28(22)44-3)31-30(34)25(12-13-40-31)24-6-5-7-26(29(24)33(35,36)37)27-11-10-23(32(41-27)45-4)20-39-15-17-43-2/h5-13,18,38-39H,14-17,19-20H2,1-4H3
InChIKeyBFSTUTOHIXKOQI-UHFFFAOYSA-N
XLogP6.64
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine (CID 170696458) is N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNCCOC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC.
What is the InChIKey of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine?
The InChIKey is BFSTUTOHIXKOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O4/c1-42-16-14-38-19-22-9-8-21(18-28(22)44-3)31-30(34)25(12-13-40-31)24-6-5-7-26(29(24)33(35,36)37)27-11-10-23(32(41-27)45-4)20-39-15-17-43-2/h5-13,18,38-39H,14-17,19-20H2,1-4H3.
What are the key properties of N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine?
N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine has a molecular weight of 645.12 g/mol, XLogP of 6.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[3-[6-methoxy-5-[(2-methoxyethylamino)methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 170696458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).