1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine

C29H28ClF3N4O2 — CID 170697785

IUPAC1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C29H28ClF3N4O2/c1-34-15-18-9-8-17(14-24(18)38-3)27-26(30)21(12-13-36-27)20-6-5-7-22(25(20)29(31,32)33)23-11-10-19(16-35-2)28(37-23)39-4/h5-14,34-35H,15-16H2,1-4H3
InChIKeyUTZVOEROQNCWNE-UHFFFAOYSA-N
MW557.02 g/mol
LogP6.61
Rot. Bonds9

About 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine

1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine (PubChem CID 170697785) has the molecular formula C29H28ClF3N4O2 and a molecular weight of 557.02 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine
PubChem CID170697785
Molecular FormulaC29H28ClF3N4O2
Molecular Weight557.02 g/mol
Exact Mass556.19
IUPAC Name1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC
InChIInChI=1S/C29H28ClF3N4O2/c1-34-15-18-9-8-17(14-24(18)38-3)27-26(30)21(12-13-36-27)20-6-5-7-22(25(20)29(31,32)33)23-11-10-19(16-35-2)28(37-23)39-4/h5-14,34-35H,15-16H2,1-4H3
InChIKeyUTZVOEROQNCWNE-UHFFFAOYSA-N
XLogP6.61
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine (CID 170697785) is 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(-c2nccc(-c3cccc(-c4ccc(CNC)c(OC)n4)c3C(F)(F)F)c2Cl)cc1OC.
What is the InChIKey of 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine?
The InChIKey is UTZVOEROQNCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2/c1-34-15-18-9-8-17(14-24(18)38-3)27-26(30)21(12-13-36-27)20-6-5-7-22(25(20)29(31,32)33)23-11-10-19(16-35-2)28(37-23)39-4/h5-14,34-35H,15-16H2,1-4H3.
What are the key properties of 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine?
1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine has a molecular weight of 557.02 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 170697785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).