N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C30H35F3N4O4 — CID 44527388

IUPACN-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2ccnc(-c3cccc(CN(C)C4CCN(C)CC4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c1-31-14-11-25(12-15-31)32(2)20-22-7-4-8-23(16-22)27-18-24(10-13-29-27)28(33)30-19-21-6-5-9-26(17-21)34-3;3-2(4,5)1(6)7/h4-10,13,16-18,25H,11-12,14-15,19-20H2,1-3H3,(H,30,33);(H,6,7)
InChIKeyAOJXPUUGRDAVCX-UHFFFAOYSA-N
MW572.63 g/mol
LogP4.85
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527388) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527388
Molecular FormulaC30H35F3N4O4
Molecular Weight572.63 g/mol
Exact Mass572.26
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2ccnc(-c3cccc(CN(C)C4CCN(C)CC4)c3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N4O2.C2HF3O2/c1-31-14-11-25(12-15-31)32(2)20-22-7-4-8-23(16-22)27-18-24(10-13-29-27)28(33)30-19-21-6-5-9-26(17-21)34-3;3-2(4,5)1(6)7/h4-10,13,16-18,25H,11-12,14-15,19-20H2,1-3H3,(H,30,33);(H,6,7)
InChIKeyAOJXPUUGRDAVCX-UHFFFAOYSA-N
XLogP4.85
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
N-[(3-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985796
2-hydrazinyl-N-[(3-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 62237337
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylbenzamide
CID 59673307
1-fluoro-N-[(3-methoxyphenyl)methyl]-9H-indeno[2,1-c]pyridine-7-carboxamide
CID 160632843
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
(3-fluorophenyl)-[(3R)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42368051
2-N,4-N-bis[[3-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-dicarboxamide
CID 10142418
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117077677
2-[(3-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 60709004

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527388) is N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2ccnc(-c3cccc(CN(C)C4CCN(C)CC4)c3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AOJXPUUGRDAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2.C2HF3O2/c1-31-14-11-25(12-15-31)32(2)20-22-7-4-8-23(16-22)27-18-24(10-13-29-27)28(33)30-19-21-6-5-9-26(17-21)34-3;3-2(4,5)1(6)7/h4-10,13,16-18,25H,11-12,14-15,19-20H2,1-3H3,(H,30,33);(H,6,7).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).